PubChemLite - Schembl13904719 (C35H28ClN3O3)

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=C(C=CC(=C6)O)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C35H28ClN3O3/c36-25-11-6-21(7-12-25)28-14-13-27(40)20-29(28)31-16-8-22-18-23(9-15-30(22)37-31)34-38-32-19-24(35(41)42)10-17-33(32)39(34)26-4-2-1-3-5-26/h6-20,26,40H,1-5H2,(H,41,42)

InChIKey

AZWSYBCULBQENB-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-hydroxyphenyl]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]+	574.18923	239.0
[M+Na]+	596.17117	245.5
[M-H]-	572.17467	249.2
[M+NH4]+	591.21577	240.2
[M+K]+	612.14511	235.4
[M+H-H2O]+	556.17921	224.1
[M+HCOO]-	618.18015	244.0
[M+CH3COO]-	632.19580	243.2
[M+Na-2H]-	594.15662	235.2
[M]+	573.18140	238.3
[M]-	573.18250	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.18923

239.0

[M+Na]+

596.17117

245.5

[M-H]-

572.17467

249.2

[M+NH4]+

591.21577

240.2

[M+K]+

612.14511

235.4

[M+H-H2O]+

556.17921

224.1

[M+HCOO]-

618.18015

244.0

[M+CH3COO]-

632.19580

243.2

[M+Na-2H]-

594.15662

235.2

[M]+

573.18140

238.3

[M]-

573.18250

238.3

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

Schembl13904719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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