CID 44572421

[(3r)-2-oxo-1-[2-oxo-2-[[(e)-4-oxopent-2-enyl]amino]ethyl]-5-phenyl-3h-1,4-benzodiazepin-3-yl]methyl n-[4-chloro-2-(trifluoromethyl)phenyl]carbamate

Structural Information

Molecular Formula
C31H26ClF3N4O5
SMILES
CC(=O)/C=C/CNC(=O)CN1C2=CC=CC=C2C(=N[C@@H](C1=O)COC(=O)NC3=C(C=C(C=C3)Cl)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C31H26ClF3N4O5/c1-19(40)8-7-15-36-27(41)17-39-26-12-6-5-11-22(26)28(20-9-3-2-4-10-20)37-25(29(39)42)18-44-30(43)38-24-14-13-21(32)16-23(24)31(33,34)35/h2-14,16,25H,15,17-18H2,1H3,(H,36,41)(H,38,43)/b8-7+/t25-/m1/s1
InChIKey
TWBMCOZHTPQAMF-LAUDKDLHSA-N
Compound name
[(3R)-2-oxo-1-[2-oxo-2-[[(E)-4-oxopent-2-enyl]amino]ethyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]methyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

626.15436 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.16164 242.7
[M+Na]+ 649.14358 248.2
[M-H]- 625.14708 247.6
[M+NH4]+ 644.18818 242.9
[M+K]+ 665.11752 247.7
[M+H-H2O]+ 609.15162 229.0
[M+HCOO]- 671.15256 250.3
[M+CH3COO]- 685.16821 263.4
[M+Na-2H]- 647.12903 240.7
[M]+ 626.15381 242.0
[M]- 626.15491 242.0
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

No patent data available for this compound.