CID 44572419

Chembl453738

Structural Information

Molecular Formula
C40H37ClF3N5O5
SMILES
CN(C)C(=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/C40H37ClF3N5O5/c1-48(2)36(51)22-20-29(19-17-26-11-5-3-6-12-26)45-35(50)24-49-34-16-10-9-15-30(34)37(27-13-7-4-8-14-27)46-33(38(49)52)25-54-39(53)47-32-21-18-28(41)23-31(32)40(42,43)44/h3-16,18,20-23,29,33H,17,19,24-25H2,1-2H3,(H,45,50)(H,47,53)/b22-20+/t29-,33+/m0/s1
InChIKey
WNAGPXLWCXTEKT-ZVYOEZKJSA-N
Compound name
[(3R)-1-[2-[[(E,3S)-6-(dimethylamino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-2-oxoethyl]-2-oxo-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

759.2435 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.25078 274.4
[M+Na]+ 782.23272 276.1
[M-H]- 758.23622 282.1
[M+NH4]+ 777.27732 269.0
[M+K]+ 798.20666 277.2
[M+H-H2O]+ 742.24076 258.7
[M+HCOO]- 804.24170 280.6
[M+CH3COO]- 818.25735 290.1
[M+Na-2H]- 780.21817 270.5
[M]+ 759.24295 274.3
[M]- 759.24405 274.3
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.