PubChemLite - Schembl4130618 (C30H25N3O4)

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=CC7=C(C=C6)OCO7

InChI

InChI=1S/C30H25N3O4/c34-30(35)21-8-12-26-25(15-21)32-29(33(26)22-4-2-1-3-5-22)20-7-11-23-18(14-20)6-10-24(31-23)19-9-13-27-28(16-19)37-17-36-27/h6-16,22H,1-5,17H2,(H,34,35)

InChIKey

VYGIKOWEPDJLBU-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-yl)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]+	492.19178	213.7
[M+Na]+	514.17372	220.2
[M-H]-	490.17722	225.2
[M+NH4]+	509.21832	218.4
[M+K]+	530.14766	215.1
[M+H-H2O]+	474.18176	202.2
[M+HCOO]-	536.18270	223.2
[M+CH3COO]-	550.19835	220.6
[M+Na-2H]-	512.15917	210.9
[M]+	491.18395	213.5
[M]-	491.18505	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.19178

213.7

[M+Na]+

514.17372

220.2

[M-H]-

490.17722

225.2

[M+NH4]+

509.21832

218.4

[M+K]+

530.14766

215.1

[M+H-H2O]+

474.18176

202.2

[M+HCOO]-

536.18270

223.2

[M+CH3COO]-

550.19835

220.6

[M+Na-2H]-

512.15917

210.9

[M]+

491.18395

213.5

[M]-

491.18505

213.5

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

Schembl4130618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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