PubChemLite - Schembl4134358 (C34H31N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C34H31N5O2/c1-21-32(22(2)39(37-21)27-11-7-4-8-12-27)29-17-13-23-19-24(14-16-28(23)35-29)33-36-30-20-25(34(40)41)15-18-31(30)38(33)26-9-5-3-6-10-26/h4,7-8,11-20,26H,3,5-6,9-10H2,1-2H3,(H,40,41)

InChIKey

HBSBURLDWICCQF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)quinolin-6-yl]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]+	542.25508	234.0
[M+Na]+	564.23702	241.6
[M-H]-	540.24052	244.8
[M+NH4]+	559.28162	235.8
[M+K]+	580.21096	231.4
[M+H-H2O]+	524.24506	219.5
[M+HCOO]-	586.24600	244.8
[M+CH3COO]-	600.26165	239.2
[M+Na-2H]-	562.22247	228.6
[M]+	541.24725	234.0
[M]-	541.24835	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.25508

234.0

[M+Na]+

564.23702

241.6

[M-H]-

540.24052

244.8

[M+NH4]+

559.28162

235.8

[M+K]+

580.21096

231.4

[M+H-H2O]+

524.24506

219.5

[M+HCOO]-

586.24600

244.8

[M+CH3COO]-

600.26165

239.2

[M+Na-2H]-

562.22247

228.6

[M]+

541.24725

234.0

[M]-

541.24835

234.0

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

Schembl4134358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe