PubChemLite - Schembl4932655 (C31H47N5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(CCCN1C2=CC=CC=C2N=C1CN(C)C3CCCC4=C3N=CC=C4)CCC(C)C

InChI

InChI=1S/C31H47N5/c1-24(2)16-21-35(22-17-25(3)4)19-10-20-36-28-14-7-6-13-27(28)33-30(36)23-34(5)29-15-8-11-26-12-9-18-32-31(26)29/h6-7,9,12-14,18,24-25,29H,8,10-11,15-17,19-23H2,1-5H3

InChIKey

KKZPGXCWWBSRCR-UHFFFAOYSA-N

Compound name

N-[[1-[3-[bis(3-methylbutyl)amino]propyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

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]+	490.39043	229.9
[M+Na]+	512.37237	230.5
[M-H]-	488.37587	234.5
[M+NH4]+	507.41697	236.9
[M+K]+	528.34631	225.0
[M+H-H2O]+	472.38041	216.6
[M+HCOO]-	534.38135	243.8
[M+CH3COO]-	548.39700	256.5
[M+Na-2H]-	510.35782	226.5
[M]+	489.38260	233.6
[M]-	489.38370	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.39043

229.9

[M+Na]+

512.37237

230.5

[M-H]-

488.37587

234.5

[M+NH4]+

507.41697

236.9

[M+K]+

528.34631

225.0

[M+H-H2O]+

472.38041

216.6

[M+HCOO]-

534.38135

243.8

[M+CH3COO]-

548.39700

256.5

[M+Na-2H]-

510.35782

226.5

[M]+

489.38260

233.6

[M]-

489.38370

233.6

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

Schembl4932655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe