PubChemLite - Schembl13904486 (C38H33N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)C(=O)NCC(=O)N)C7=CC=CC=C7

InChI

InChI=1S/C38H33N5O4/c39-35(44)22-40-37(45)26-11-15-29(23-7-3-1-4-8-23)30(20-26)32-17-12-24-19-25(13-16-31(24)41-32)36-42-33-21-27(38(46)47)14-18-34(33)43(36)28-9-5-2-6-10-28/h1,3-4,7-8,11-21,28H,2,5-6,9-10,22H2,(H2,39,44)(H,40,45)(H,46,47)

InChIKey

NNHIVWAURWTDHV-UHFFFAOYSA-N

Compound name

2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	624.26051	243.3
[M+Na]+	646.24245	244.7
[M-H]-	622.24595	253.9
[M+NH4]+	641.28705	240.5
[M+K]+	662.21639	237.3
[M+H-H2O]+	606.25049	228.5
[M+HCOO]-	668.25143	253.2
[M+CH3COO]-	682.26708	245.7
[M+Na-2H]-	644.22790	240.5
[M]+	623.25268	239.2
[M]-	623.25378	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.26051

243.3

[M+Na]+

646.24245

244.7

[M-H]-

622.24595

253.9

[M+NH4]+

641.28705

240.5

[M+K]+

662.21639

237.3

[M+H-H2O]+

606.25049

228.5

[M+HCOO]-

668.25143

253.2

[M+CH3COO]-

682.26708

245.7

[M+Na-2H]-

644.22790

240.5

[M]+

623.25268

239.2

[M]-

623.25378

239.2

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

Schembl13904486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe