PubChemLite - Schembl13904555 (C37H31N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H31N3O5/c1-45-28-14-15-29(22-7-9-23(10-8-22)36(41)42)30(21-28)32-17-11-24-19-25(12-16-31(24)38-32)35-39-33-20-26(37(43)44)13-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)(H,43,44)

InChIKey

HSMUPVZRSDFSTA-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-carboxyphenyl)-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]+	598.23368	243.6
[M+Na]+	620.21562	247.2
[M-H]-	596.21912	253.9
[M+NH4]+	615.26022	242.1
[M+K]+	636.18956	239.8
[M+H-H2O]+	580.22366	228.4
[M+HCOO]-	642.22460	251.5
[M+CH3COO]-	656.24025	246.8
[M+Na-2H]-	618.20107	239.0
[M]+	597.22585	241.9
[M]-	597.22695	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.23368

243.6

[M+Na]+

620.21562

247.2

[M-H]-

596.21912

253.9

[M+NH4]+

615.26022

242.1

[M+K]+

636.18956

239.8

[M+H-H2O]+

580.22366

228.4

[M+HCOO]-

642.22460

251.5

[M+CH3COO]-

656.24025

246.8

[M+Na-2H]-

618.20107

239.0

[M]+

597.22585

241.9

[M]-

597.22695

241.9

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

Schembl13904555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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