PubChemLite - Schembl13905166 (C34H26ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5CC7CC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H26ClN3O3/c1-41-26-11-12-27(21-4-9-25(35)10-5-21)28(18-26)30-14-6-22-16-23(7-13-29(22)36-30)33-37-31-17-24(34(39)40)8-15-32(31)38(33)19-20-2-3-20/h4-18,20H,2-3,19H2,1H3,(H,39,40)

InChIKey

SXWCOLAFFXAHCQ-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(cyclopropylmethyl)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]+	560.17354	235.8
[M+Na]+	582.15548	246.1
[M-H]-	558.15898	247.4
[M+NH4]+	577.20008	234.7
[M+K]+	598.12942	236.0
[M+H-H2O]+	542.16352	223.1
[M+HCOO]-	604.16446	246.5
[M+CH3COO]-	618.18011	241.5
[M+Na-2H]-	580.14093	233.4
[M]+	559.16571	243.1
[M]-	559.16681	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.17354

235.8

[M+Na]+

582.15548

246.1

[M-H]-

558.15898

247.4

[M+NH4]+

577.20008

234.7

[M+K]+

598.12942

236.0

[M+H-H2O]+

542.16352

223.1

[M+HCOO]-

604.16446

246.5

[M+CH3COO]-

618.18011

241.5

[M+Na-2H]-

580.14093

233.4

[M]+

559.16571

243.1

[M]-

559.16681

243.1

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

Schembl13905166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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