CID 44572422

Chembl450218

Structural Information

Molecular Formula
C32H29ClF3N5O5
SMILES
CN(C)C(=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/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1
InChIKey
XBVUQVTXEGEKML-BPWUHNBSSA-N
Compound name
[(3R)-1-[2-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]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

655.1809 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.18818 249.7
[M+Na]+ 678.17012 254.1
[M-H]- 654.17362 255.8
[M+NH4]+ 673.21472 249.1
[M+K]+ 694.14406 255.4
[M+H-H2O]+ 638.17816 235.5
[M+HCOO]- 700.17910 258.6
[M+CH3COO]- 714.19475 273.0
[M+Na-2H]- 676.15557 247.6
[M]+ 655.18035 250.0
[M]- 655.18145 250.0
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.