PubChemLite - Schembl13904597 (C42H42N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OCCCN7CCCC7)C8=CC=CC=C8

InChI

InChI=1S/C42H42N4O3/c47-42(48)32-16-21-40-39(27-32)44-41(46(40)33-12-5-2-6-13-33)31-15-19-37-30(26-31)14-20-38(43-37)36-28-34(49-25-9-24-45-22-7-8-23-45)17-18-35(36)29-10-3-1-4-11-29/h1,3-4,10-11,14-21,26-28,33H,2,5-9,12-13,22-25H2,(H,47,48)

InChIKey

SATRBIYGMBJKBQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)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]+	651.33298	253.3
[M+Na]+	673.31492	253.8
[M-H]-	649.31842	265.1
[M+NH4]+	668.35952	250.3
[M+K]+	689.28886	244.3
[M+H-H2O]+	633.32296	236.7
[M+HCOO]-	695.32390	259.5
[M+CH3COO]-	709.33955	254.6
[M+Na-2H]-	671.30037	244.3
[M]+	650.32515	248.7
[M]-	650.32625	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.33298

253.3

[M+Na]+

673.31492

253.8

[M-H]-

649.31842

265.1

[M+NH4]+

668.35952

250.3

[M+K]+

689.28886

244.3

[M+H-H2O]+

633.32296

236.7

[M+HCOO]-

695.32390

259.5

[M+CH3COO]-

709.33955

254.6

[M+Na-2H]-

671.30037

244.3

[M]+

650.32515

248.7

[M]-

650.32625

248.7

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

Schembl13904597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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