Chembl237772 (C27H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4C=CC(=O)N4CC5=CC=CC=C53)Cl

InChI

InChI=1S/C27H21ClFN3O3/c1-16-6-7-18(29)12-22(16)26(34)30-19-8-10-21(23(28)13-19)27(35)32-15-20-9-11-25(33)31(20)14-17-4-2-3-5-24(17)32/h2-13,20H,14-15H2,1H3,(H,30,34)

InChIKey

OXCLWDVDHQWXLM-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(9-oxo-6a,11-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide

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]+	490.132826	217.6
[M+Na]+	512.114768	226.4
[M-H]-	488.118274	226.7
[M+NH4]+	507.159373	226.3
[M+K]+	528.088708	223.1
[M+H-H2O]+	472.122810	207.0
[M+HCOO]-	534.123751	228.1
[M+CH3COO]-	548.139401	225.1
[M+Na-2H]-	510.100216	214.7
[M]+	489.12500142	216.5
[M]-	489.12609858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.132826

217.6

[M+Na]+

512.114768

226.4

[M-H]-

488.118274

226.7

[M+NH4]+

507.159373

226.3

[M+K]+

528.088708

223.1

[M+H-H2O]+

472.122810

207.0

[M+HCOO]-

534.123751

228.1

[M+CH3COO]-

548.139401

225.1

[M+Na-2H]-

510.100216

214.7

[M]+

489.12500142

216.5

[M]-

489.12609858

216.5

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

Chembl237772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe