PubChemLite - Schembl13904458 (C37H32N4O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H32N4O3/c1-38-36(42)26-12-16-29(23-8-4-2-5-9-23)30(21-26)32-18-13-24-20-25(14-17-31(24)39-32)35-40-33-22-27(37(43)44)15-19-34(33)41(35)28-10-6-3-7-11-28/h2,4-5,8-9,12-22,28H,3,6-7,10-11H2,1H3,(H,38,42)(H,43,44)

InChIKey

YUOTYCJWMXSSNA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-(methylcarbamoyl)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

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]+	581.25472	239.9
[M+Na]+	603.23666	243.2
[M-H]-	579.24016	250.9
[M+NH4]+	598.28126	239.6
[M+K]+	619.21060	234.4
[M+H-H2O]+	563.24470	224.5
[M+HCOO]-	625.24564	250.2
[M+CH3COO]-	639.26129	243.4
[M+Na-2H]-	601.22211	237.1
[M]+	580.24689	236.4
[M]-	580.24799	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.25472

239.9

[M+Na]+

603.23666

243.2

[M-H]-

579.24016

250.9

[M+NH4]+

598.28126

239.6

[M+K]+

619.21060

234.4

[M+H-H2O]+

563.24470

224.5

[M+HCOO]-

625.24564

250.2

[M+CH3COO]-

639.26129

243.4

[M+Na-2H]-

601.22211

237.1

[M]+

580.24689

236.4

[M]-

580.24799

236.4

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

Schembl13904458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe