PubChemLite - Chembl504183 (C30H23ClF3N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=N[C@@H](C(=O)N(C3=CC=CC=C32)CC(=O)NC/C=C/C#N)COC(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C30H23ClF3N5O4/c31-20-12-13-23(22(16-20)30(32,33)34)38-29(42)43-18-24-28(41)39(17-26(40)36-15-7-6-14-35)25-11-5-4-10-21(25)27(37-24)19-8-2-1-3-9-19/h1-13,16,24H,15,17-18H2,(H,36,40)(H,38,42)/b7-6+/t24-/m1/s1

InChIKey

SHXKEOQRJUQIDC-DGQXCUQSSA-N

Compound name

[(3R)-1-[2-[[(E)-3-cyanoprop-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	610.14632	241.7
[M+Na]+	632.12826	249.4
[M-H]-	608.13176	243.7
[M+NH4]+	627.17286	241.7
[M+K]+	648.10220	245.7
[M+H-H2O]+	592.13630	222.0
[M+HCOO]-	654.13724	247.3
[M+CH3COO]-	668.15289	263.1
[M+Na-2H]-	630.11371	239.3
[M]+	609.13849	234.7
[M]-	609.13959	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.14632

241.7

[M+Na]+

632.12826

249.4

[M-H]-

608.13176

243.7

[M+NH4]+

627.17286

241.7

[M+K]+

648.10220

245.7

[M+H-H2O]+

592.13630

222.0

[M+HCOO]-

654.13724

247.3

[M+CH3COO]-

668.15289

263.1

[M+Na-2H]-

630.11371

239.3

[M]+

609.13849

234.7

[M]-

609.13959

234.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl504183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe