Fragment masses for MS calculations

Hi,

 

Is there any feature how can I calculate fast the mass of a given moiety of a structure in Marvin, not the full structure but a part of it. For example if I cut a bond of a molecule and ticking the dot disconnected formula option, it calculates all formula of each fragments. Is there any method, where it calculates the molar weight as well, and not only the formula?

In Chemdraw, there's a feature where it calculates the possible fragment masses on the 2 sides of a dotted line. Not obviously something like this, but something which makes calculation of fragment masses easier. We'd need it for easier mass spectra interpretation.

Thank you,

Denes

Hi Dénes,

Thanks very much for your post.

At the moment the closest thing to your needs is the Elemental Analysis plugin, which can be accessed from MarvinSketch GUI, and it is integrated in many other CXN tools as well.

Plese find here a detailed description about its features.

http://www.chemaxon.com/marvin/help/calculations/elemanal.html

Let us know please if you have more questions.

Thank you,

Miklos