CID 121875

Trapoxin a

Structural Information

Molecular Formula
C34H42N4O6
SMILES
C1CCN2[C@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5
InChI
InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1
InChIKey
GXVXXETYXSPSOA-UFEOFEBPSA-N
Compound name
(3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

1626
Patents

602.3104 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 238.1
[M+Na]+ 625.29962 249.0
[M+NH4]+ 620.34422 239.3
[M+K]+ 641.27356 244.6
[M-H]- 601.30312 248.6
[M+Na-2H]- 623.28507 241.9
[M]+ 602.30985 243.0
[M]- 602.31095 243.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe