PubChemLite - Schembl13904836 (C36H29Cl2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H29Cl2N3O3/c1-44-28-10-11-29(24-16-25(37)19-26(38)17-24)30(20-28)32-13-7-21-15-22(8-12-31(21)39-32)35-40-33-18-23(36(42)43)9-14-34(33)41(35)27-5-3-2-4-6-27/h7-20,27H,2-6H2,1H3,(H,42,43)

InChIKey

JNLJSPFIOSMGKQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-(3,5-dichlorophenyl)-5-methoxyphenyl]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]+	622.16585	249.3
[M+Na]+	644.14779	256.9
[M-H]-	620.15129	259.8
[M+NH4]+	639.19239	250.1
[M+K]+	660.12173	247.3
[M+H-H2O]+	604.15583	233.8
[M+HCOO]-	666.15677	250.4
[M+CH3COO]-	680.17242	253.2
[M+Na-2H]-	642.13324	243.8
[M]+	621.15802	252.7
[M]-	621.15912	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.16585

249.3

[M+Na]+

644.14779

256.9

[M-H]-

620.15129

259.8

[M+NH4]+

639.19239

250.1

[M+K]+

660.12173

247.3

[M+H-H2O]+

604.15583

233.8

[M+HCOO]-

666.15677

250.4

[M+CH3COO]-

680.17242

253.2

[M+Na-2H]-

642.13324

243.8

[M]+

621.15802

252.7

[M]-

621.15912

252.7

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

Schembl13904836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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