CID 44572420

Chembl453473

Structural Information

Molecular Formula
C39H34ClF3N4O6
SMILES
COC(=O)/C=C/[C@H](CCC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3C(=N[C@@H](C2=O)COC(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F)C5=CC=CC=C5
InChI
InChI=1S/C39H34ClF3N4O6/c1-52-35(49)21-19-28(18-16-25-10-4-2-5-11-25)44-34(48)23-47-33-15-9-8-14-29(33)36(26-12-6-3-7-13-26)45-32(37(47)50)24-53-38(51)46-31-20-17-27(40)22-30(31)39(41,42)43/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,44,48)(H,46,51)/b21-19+/t28-,32+/m0/s1
InChIKey
ZSTUCVJIVAHYMQ-JGQLGTQQSA-N
Compound name
methyl (E,4S)-4-[[2-[(3R)-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyloxymethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-6-phenylhex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.2119 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.21918 270.4
[M+Na]+ 769.20112 272.8
[M-H]- 745.20462 277.1
[M+NH4]+ 764.24572 265.0
[M+K]+ 785.17506 273.3
[M+H-H2O]+ 729.20916 255.0
[M+HCOO]- 791.21010 275.5
[M+CH3COO]- 805.22575 282.4
[M+Na-2H]- 767.18657 266.7
[M]+ 746.21135 270.5
[M]- 746.21245 270.5
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

No patent data available for this compound.