PubChemLite - Schembl13904466 (C37H30N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)C#N)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H30N4O3/c1-44-29-14-15-30(24-9-7-23(22-38)8-10-24)31(21-29)33-17-11-25-19-26(12-16-32(25)39-33)36-40-34-20-27(37(42)43)13-18-35(34)41(36)28-5-3-2-4-6-28/h7-21,28H,2-6H2,1H3,(H,42,43)

InChIKey

BLAFWSFUHKQNIX-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-cyanophenyl)-5-methoxyphenyl]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]+	579.23908	246.6
[M+Na]+	601.22102	254.8
[M-H]-	577.22452	253.0
[M+NH4]+	596.26562	245.9
[M+K]+	617.19496	240.1
[M+H-H2O]+	561.22906	225.1
[M+HCOO]-	623.23000	253.2
[M+CH3COO]-	637.24565	248.4
[M+Na-2H]-	599.20647	241.4
[M]+	578.23125	239.0
[M]-	578.23235	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.23908

246.6

[M+Na]+

601.22102

254.8

[M-H]-

577.22452

253.0

[M+NH4]+

596.26562

245.9

[M+K]+

617.19496

240.1

[M+H-H2O]+

561.22906

225.1

[M+HCOO]-

623.23000

253.2

[M+CH3COO]-

637.24565

248.4

[M+Na-2H]-

599.20647

241.4

[M]+

578.23125

239.0

[M]-

578.23235

239.0

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

Schembl13904466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe