PubChemLite - Schembl13904449 (C36H30ClN3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H30ClN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)

InChIKey

YPCADOMCZAEAFU-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-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]+	588.20488	244.7
[M+Na]+	610.18682	251.1
[M-H]-	586.19032	255.8
[M+NH4]+	605.23142	245.8
[M+K]+	626.16076	241.3
[M+H-H2O]+	570.19486	228.9
[M+HCOO]-	632.19580	250.5
[M+CH3COO]-	646.21145	248.8
[M+Na-2H]-	608.17227	240.4
[M]+	587.19705	245.6
[M]-	587.19815	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20488

244.7

[M+Na]+

610.18682

251.1

[M-H]-

586.19032

255.8

[M+NH4]+

605.23142

245.8

[M+K]+

626.16076

241.3

[M+H-H2O]+

570.19486

228.9

[M+HCOO]-

632.19580

250.5

[M+CH3COO]-

646.21145

248.8

[M+Na-2H]-

608.17227

240.4

[M]+

587.19705

245.6

[M]-

587.19815

245.6

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

Schembl13904449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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