PubChemLite - Schembl4132131 (C33H33N5O2)

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)N7CCNCC7

InChI

InChI=1S/C33H33N5O2/c39-33(40)25-10-15-31-30(21-25)36-32(38(31)27-4-2-1-3-5-27)24-9-14-29-23(20-24)8-13-28(35-29)22-6-11-26(12-7-22)37-18-16-34-17-19-37/h6-15,20-21,27,34H,1-5,16-19H2,(H,39,40)

InChIKey

PJDANKKKQOCTIA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(4-piperazin-1-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]+	532.27068	228.4
[M+Na]+	554.25262	230.8
[M-H]-	530.25612	234.7
[M+NH4]+	549.29722	226.9
[M+K]+	570.22656	220.0
[M+H-H2O]+	514.26066	212.1
[M+HCOO]-	576.26160	231.7
[M+CH3COO]-	590.27725	230.4
[M+Na-2H]-	552.23807	224.6
[M]+	531.26285	219.1
[M]-	531.26395	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.27068

228.4

[M+Na]+

554.25262

230.8

[M-H]-

530.25612

234.7

[M+NH4]+

549.29722

226.9

[M+K]+

570.22656

220.0

[M+H-H2O]+

514.26066

212.1

[M+HCOO]-

576.26160

231.7

[M+CH3COO]-

590.27725

230.4

[M+Na-2H]-

552.23807

224.6

[M]+

531.26285

219.1

[M]-

531.26395

219.1

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

Schembl4132131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe