PubChemLite - Schembl13904844 (C35H28ClN3O4)

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(N5CC7CCCO7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C35H28ClN3O4/c1-42-26-11-12-28(21-4-9-25(36)10-5-21)29(19-26)31-14-6-22-17-23(7-13-30(22)37-31)34-38-32-18-24(35(40)41)8-15-33(32)39(34)20-27-3-2-16-43-27/h4-15,17-19,27H,2-3,16,20H2,1H3,(H,40,41)

InChIKey

ZDOXUUMHTBISLC-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(oxolan-2-ylmethyl)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]+	590.18408	242.4
[M+Na]+	612.16602	250.2
[M-H]-	588.16952	255.9
[M+NH4]+	607.21062	244.5
[M+K]+	628.13996	242.8
[M+H-H2O]+	572.17406	229.2
[M+HCOO]-	634.17500	250.5
[M+CH3COO]-	648.19065	248.2
[M+Na-2H]-	610.15147	236.5
[M]+	589.17625	247.7
[M]-	589.17735	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.18408

242.4

[M+Na]+

612.16602

250.2

[M-H]-

588.16952

255.9

[M+NH4]+

607.21062

244.5

[M+K]+

628.13996

242.8

[M+H-H2O]+

572.17406

229.2

[M+HCOO]-

634.17500

250.5

[M+CH3COO]-

648.19065

248.2

[M+Na-2H]-

610.15147

236.5

[M]+

589.17625

247.7

[M]-

589.17735

247.7

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

Schembl13904844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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