PubChemLite - Schembl4130783 (C34H26F2N4O2)

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(=N5)C6=CC=C(C=C6)F)C7=CC=C(C=C7)F

InChI

InChI=1S/C34H26F2N4O2/c35-24-12-6-20(7-13-24)31-32(21-8-14-25(36)15-9-21)38-28-18-22(10-16-27(28)37-31)33-39-29-19-23(34(41)42)11-17-30(29)40(33)26-4-2-1-3-5-26/h6-19,26H,1-5H2,(H,41,42)

InChIKey

LUOJEGFHSPQFTL-UHFFFAOYSA-N

Compound name

2-[2,3-bis(4-fluorophenyl)quinoxalin-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]+	561.20968	239.4
[M+Na]+	583.19162	246.5
[M-H]-	559.19512	247.4
[M+NH4]+	578.23622	239.3
[M+K]+	599.16556	235.0
[M+H-H2O]+	543.19966	221.6
[M+HCOO]-	605.20060	246.8
[M+CH3COO]-	619.21625	243.0
[M+Na-2H]-	581.17707	235.1
[M]+	560.20185	234.6
[M]-	560.20295	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.20968

239.4

[M+Na]+

583.19162

246.5

[M-H]-

559.19512

247.4

[M+NH4]+

578.23622

239.3

[M+K]+

599.16556

235.0

[M+H-H2O]+

543.19966

221.6

[M+HCOO]-

605.20060

246.8

[M+CH3COO]-

619.21625

243.0

[M+Na-2H]-

581.17707

235.1

[M]+

560.20185

234.6

[M]-

560.20295

234.6

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

Schembl4130783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe