PubChemLite - Schembl4125095 (C39H31N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC5=C(C=C4)C=C(C=C5)C(=O)O)N=C2C6=CC7=NC=C(N=C7C=C6)C8=CC=CC=C8

InChI

InChI=1S/C39H31N5O3/c45-38(41-30-16-13-25-19-29(39(46)47)12-11-26(25)20-30)28-15-18-36-34(22-28)43-37(44(36)31-9-5-2-6-10-31)27-14-17-32-33(21-27)40-23-35(42-32)24-7-3-1-4-8-24/h1,3-4,7-8,11-23,31H,2,5-6,9-10H2,(H,41,45)(H,46,47)

InChIKey

ICAJHKYWCWQILE-UHFFFAOYSA-N

Compound name

6-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]naphthalene-2-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]+	618.24998	242.7
[M+Na]+	640.23192	246.4
[M-H]-	616.23542	253.2
[M+NH4]+	635.27652	240.0
[M+K]+	656.20586	236.8
[M+H-H2O]+	600.23996	225.8
[M+HCOO]-	662.24090	251.3
[M+CH3COO]-	676.25655	245.2
[M+Na-2H]-	638.21737	242.8
[M]+	617.24215	239.8
[M]-	617.24325	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.24998

242.7

[M+Na]+

640.23192

246.4

[M-H]-

616.23542

253.2

[M+NH4]+

635.27652

240.0

[M+K]+

656.20586

236.8

[M+H-H2O]+

600.23996

225.8

[M+HCOO]-

662.24090

251.3

[M+CH3COO]-

676.25655

245.2

[M+Na-2H]-

638.21737

242.8

[M]+

617.24215

239.8

[M]-

617.24325

239.8

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

Schembl4125095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe