Chembl3526965 (C27H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4C(C5=CC=CC=C53)O)Cl

InChI

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

InChIKey

UNYQXQUVEHPPBK-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(11-hydroxy-6,11-dihydropyrrolo[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	217.2
[M+Na]+	512.114768	226.4
[M-H]-	488.118274	225.6
[M+NH4]+	507.159373	225.5
[M+K]+	528.088708	223.1
[M+H-H2O]+	472.122810	207.1
[M+HCOO]-	534.123751	227.6
[M+CH3COO]-	548.139401	224.7
[M+Na-2H]-	510.100216	215.1
[M]+	489.12500142	216.7
[M]-	489.12609858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.132826

217.2

[M+Na]+

512.114768

226.4

[M-H]-

488.118274

225.6

[M+NH4]+

507.159373

225.5

[M+K]+

528.088708

223.1

[M+H-H2O]+

472.122810

207.1

[M+HCOO]-

534.123751

227.6

[M+CH3COO]-

548.139401

224.7

[M+Na-2H]-

510.100216

215.1

[M]+

489.12500142

216.7

[M]-

489.12609858

216.7

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

Chembl3526965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe