PubChemLite - Schembl13904470 (C37H33N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C2=C(C=C(C=C2)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H33N3O3/c1-23-7-6-8-24(19-23)30-15-14-29(43-2)22-31(30)33-17-11-25-20-26(12-16-32(25)38-33)36-39-34-21-27(37(41)42)13-18-35(34)40(36)28-9-4-3-5-10-28/h6-8,11-22,28H,3-5,9-10H2,1-2H3,(H,41,42)

InChIKey

PFYGILFQDSOXQV-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-methoxy-2-(3-methylphenyl)phenyl]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]+	568.25948	243.2
[M+Na]+	590.24142	248.3
[M-H]-	566.24492	254.5
[M+NH4]+	585.28602	244.0
[M+K]+	606.21536	239.0
[M+H-H2O]+	550.24946	227.3
[M+HCOO]-	612.25040	253.0
[M+CH3COO]-	626.26605	247.2
[M+Na-2H]-	588.22687	238.8
[M]+	567.25165	241.5
[M]-	567.25275	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.25948

243.2

[M+Na]+

590.24142

248.3

[M-H]-

566.24492

254.5

[M+NH4]+

585.28602

244.0

[M+K]+

606.21536

239.0

[M+H-H2O]+

550.24946

227.3

[M+HCOO]-

612.25040

253.0

[M+CH3COO]-

626.26605

247.2

[M+Na-2H]-

588.22687

238.8

[M]+

567.25165

241.5

[M]-

567.25275

241.5

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

Schembl13904470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe