PubChemLite - Schembl13905170 (C35H30ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)OC)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C35H30ClN3O3/c1-21(2)16-17-39-33-15-8-25(35(40)41)19-32(33)38-34(39)24-7-13-30-23(18-24)6-14-31(37-30)29-20-27(42-3)11-12-28(29)22-4-9-26(36)10-5-22/h4-15,18-21H,16-17H2,1-3H3,(H,40,41)

InChIKey

GBKXBGUYCNWMRZ-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(3-methylbutyl)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]+	576.20488	244.6
[M+Na]+	598.18682	252.9
[M-H]-	574.19032	254.0
[M+NH4]+	593.23142	247.2
[M+K]+	614.16076	243.6
[M+H-H2O]+	558.19486	230.5
[M+HCOO]-	620.19580	253.1
[M+CH3COO]-	634.21145	250.0
[M+Na-2H]-	596.17227	240.8
[M]+	575.19705	251.6
[M]-	575.19815	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.20488

244.6

[M+Na]+

598.18682

252.9

[M-H]-

574.19032

254.0

[M+NH4]+

593.23142

247.2

[M+K]+

614.16076

243.6

[M+H-H2O]+

558.19486

230.5

[M+HCOO]-

620.19580

253.1

[M+CH3COO]-

634.21145

250.0

[M+Na-2H]-

596.17227

240.8

[M]+

575.19705

251.6

[M]-

575.19815

251.6

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

Schembl13905170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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