CID 44572418

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

Structural Information

Molecular Formula
C39H34ClF3N4O5
SMILES
CC(=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/C39H34ClF3N4O5/c1-25(48)16-19-29(20-17-26-10-4-2-5-11-26)44-35(49)23-47-34-15-9-8-14-30(34)36(27-12-6-3-7-13-27)45-33(37(47)50)24-52-38(51)46-32-21-18-28(40)22-31(32)39(41,42)43/h2-16,18-19,21-22,29,33H,17,20,23-24H2,1H3,(H,44,49)(H,46,51)/b19-16+/t29-,33-/m1/s1
InChIKey
FOKNRHPLVHWJHK-SFTMMTGKSA-N
Compound name
[(3R)-2-oxo-1-[2-oxo-2-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]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

1
References

0
Patents

730.217 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.22428 268.6
[M+Na]+ 753.20622 271.3
[M-H]- 729.20972 275.2
[M+NH4]+ 748.25082 263.9
[M+K]+ 769.18016 270.6
[M+H-H2O]+ 713.21426 253.3
[M+HCOO]- 775.21520 273.6
[M+CH3COO]- 789.23085 280.9
[M+Na-2H]- 751.19167 264.5
[M]+ 730.21645 267.6
[M]- 730.21755 267.6
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.