PubChemLite - Schembl4935905 (C31H37N5)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)CC4=CC=CC=C4)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C31H37N5/c1-34(29-17-7-13-26-14-8-18-32-31(26)29)23-30-33-27-15-5-6-16-28(27)36(30)22-25-12-9-19-35(21-25)20-24-10-3-2-4-11-24/h2-6,8,10-11,14-16,18,25,29H,7,9,12-13,17,19-23H2,1H3/t25-,29-/m0/s1

InChIKey

PTEDXWWFEGUZEY-SVEHJYQDSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-benzylpiperidin-3-yl]methyl]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]+	480.31218	219.6
[M+Na]+	502.29412	221.8
[M-H]-	478.29762	227.3
[M+NH4]+	497.33872	223.8
[M+K]+	518.26806	212.7
[M+H-H2O]+	462.30216	203.3
[M+HCOO]-	524.30310	230.3
[M+CH3COO]-	538.31875	224.0
[M+Na-2H]-	500.27957	218.4
[M]+	479.30435	214.7
[M]-	479.30545	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.31218

219.6

[M+Na]+

502.29412

221.8

[M-H]-

478.29762

227.3

[M+NH4]+

497.33872

223.8

[M+K]+

518.26806

212.7

[M+H-H2O]+

462.30216

203.3

[M+HCOO]-

524.30310

230.3

[M+CH3COO]-

538.31875

224.0

[M+Na-2H]-

500.27957

218.4

[M]+

479.30435

214.7

[M]-

479.30545

214.7

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

Schembl4935905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe