PubChemLite - Schembl4938399 (C25H33N5)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C25H33N5/c1-28-15-7-8-19(16-28)17-30-22-12-4-3-11-21(22)27-24(30)18-29(2)23-13-5-9-20-10-6-14-26-25(20)23/h3-4,6,10-12,14,19,23H,5,7-9,13,15-18H2,1-2H3/t19-,23+/m0/s1

InChIKey

VETGEHMWKIZMPG-WMZHIEFXSA-N

Compound name

(8R)-N-methyl-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]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]+	404.28088	201.8
[M+Na]+	426.26282	205.9
[M-H]-	402.26632	207.4
[M+NH4]+	421.30742	210.3
[M+K]+	442.23676	198.5
[M+H-H2O]+	386.27086	187.8
[M+HCOO]-	448.27180	213.8
[M+CH3COO]-	462.28745	208.2
[M+Na-2H]-	424.24827	201.6
[M]+	403.27305	198.1
[M]-	403.27415	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.28088

201.8

[M+Na]+

426.26282

205.9

[M-H]-

402.26632

207.4

[M+NH4]+

421.30742

210.3

[M+K]+

442.23676

198.5

[M+H-H2O]+

386.27086

187.8

[M+HCOO]-

448.27180

213.8

[M+CH3COO]-

462.28745

208.2

[M+Na-2H]-

424.24827

201.6

[M]+

403.27305

198.1

[M]-

403.27415

198.1

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

Schembl4938399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe