PubChemLite - Schembl13904826 (C35H27ClFN3O2)

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)F)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C35H27ClFN3O2/c36-25-11-6-21(7-12-25)28-14-13-26(37)20-29(28)31-16-8-22-18-23(9-15-30(22)38-31)34-39-32-19-24(35(41)42)10-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5H2,(H,41,42)

InChIKey

WSCMEGFDKQPUMO-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-fluorophenyl]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]+	576.18488	241.9
[M+Na]+	598.16682	249.3
[M-H]-	574.17032	251.8
[M+NH4]+	593.21142	243.6
[M+K]+	614.14076	238.0
[M+H-H2O]+	558.17486	225.4
[M+HCOO]-	620.17580	247.0
[M+CH3COO]-	634.19145	246.1
[M+Na-2H]-	596.15227	237.2
[M]+	575.17705	240.6
[M]-	575.17815	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.18488

241.9

[M+Na]+

598.16682

249.3

[M-H]-

574.17032

251.8

[M+NH4]+

593.21142

243.6

[M+K]+

614.14076

238.0

[M+H-H2O]+

558.17486

225.4

[M+HCOO]-

620.17580

247.0

[M+CH3COO]-

634.19145

246.1

[M+Na-2H]-

596.15227

237.2

[M]+

575.17705

240.6

[M]-

575.17815

240.6

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

Schembl13904826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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