PubChemLite - Schembl4120322 (C33H32N4O3)

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=CC=C(C=C6)N7CCOCC7

InChI

InChI=1S/C33H32N4O3/c38-33(39)25-10-15-31-30(21-25)35-32(37(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(34-29)22-6-11-26(12-7-22)36-16-18-40-19-17-36/h6-15,20-21,27H,1-5,16-19H2,(H,38,39)

InChIKey

VULQLJVXHIDRHI-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(4-morpholin-4-ylphenyl)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]+	533.25472	228.8
[M+Na]+	555.23666	231.7
[M-H]-	531.24016	238.2
[M+NH4]+	550.28126	227.9
[M+K]+	571.21060	223.8
[M+H-H2O]+	515.24470	212.7
[M+HCOO]-	577.24564	234.0
[M+CH3COO]-	591.26129	232.1
[M+Na-2H]-	553.22211	225.0
[M]+	532.24689	222.3
[M]-	532.24799	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25472

228.8

[M+Na]+

555.23666

231.7

[M-H]-

531.24016

238.2

[M+NH4]+

550.28126

227.9

[M+K]+

571.21060

223.8

[M+H-H2O]+

515.24470

212.7

[M+HCOO]-

577.24564

234.0

[M+CH3COO]-

591.26129

232.1

[M+Na-2H]-

553.22211

225.0

[M]+

532.24689

222.3

[M]-

532.24799

222.3

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

Schembl4120322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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