PubChemLite - Schembl4119966 (C32H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OC=C2C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C32H27N3O4/c1-38-23-10-14-30-24(17-23)25(18-39-30)27-12-7-19-15-20(8-11-26(19)33-27)31-34-28-16-21(32(36)37)9-13-29(28)35(31)22-5-3-2-4-6-22/h7-18,22H,2-6H2,1H3,(H,36,37)

InChIKey

MAVIXOPVPVATPQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(5-methoxy-1-benzofuran-3-yl)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]+	518.20741	223.2
[M+Na]+	540.18935	230.9
[M-H]-	516.19285	235.0
[M+NH4]+	535.23395	228.5
[M+K]+	556.16329	224.4
[M+H-H2O]+	500.19739	211.1
[M+HCOO]-	562.19833	235.5
[M+CH3COO]-	576.21398	230.2
[M+Na-2H]-	538.17480	220.6
[M]+	517.19958	225.9
[M]-	517.20068	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.20741

223.2

[M+Na]+

540.18935

230.9

[M-H]-

516.19285

235.0

[M+NH4]+

535.23395

228.5

[M+K]+

556.16329

224.4

[M+H-H2O]+

500.19739

211.1

[M+HCOO]-

562.19833

235.5

[M+CH3COO]-

576.21398

230.2

[M+Na-2H]-

538.17480

220.6

[M]+

517.19958

225.9

[M]-

517.20068

225.9

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

Schembl4119966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe