PubChemLite - Schembl4933539 (C27H37N5)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H37N5/c1-20(2)31-16-8-9-21(17-31)18-32-24-13-5-4-12-23(24)29-26(32)19-30(3)25-14-6-10-22-11-7-15-28-27(22)25/h4-5,7,11-13,15,20-21,25H,6,8-10,14,16-19H2,1-3H3/t21-,25+/m0/s1

InChIKey

QSKQVYGGIODIIN-SQJMNOBHSA-N

Compound name

(8R)-N-methyl-N-[[1-[[(3S)-1-propan-2-ylpiperidin-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]+	432.31218	210.1
[M+Na]+	454.29412	212.8
[M-H]-	430.29762	215.5
[M+NH4]+	449.33872	217.3
[M+K]+	470.26806	205.7
[M+H-H2O]+	414.30216	196.0
[M+HCOO]-	476.30310	220.4
[M+CH3COO]-	490.31875	215.5
[M+Na-2H]-	452.27957	207.9
[M]+	431.30435	206.5
[M]-	431.30545	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.31218

210.1

[M+Na]+

454.29412

212.8

[M-H]-

430.29762

215.5

[M+NH4]+

449.33872

217.3

[M+K]+

470.26806

205.7

[M+H-H2O]+

414.30216

196.0

[M+HCOO]-

476.30310

220.4

[M+CH3COO]-

490.31875

215.5

[M+Na-2H]-

452.27957

207.9

[M]+

431.30435

206.5

[M]-

431.30545

206.5

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

Schembl4933539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe