PubChemLite - Schembl4936428 (C27H37N5)

Structural Information

Molecular Formula

SMILES

CCCN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)C)[C@H]4CCCC5=C4N=CC=C5

InChI

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

InChIKey

MFZFCJAAAVWRCZ-OFVILXPXSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-propyl-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	210.3
[M+Na]+	454.29412	213.3
[M-H]-	430.29762	215.4
[M+NH4]+	449.33872	217.5
[M+K]+	470.26806	205.6
[M+H-H2O]+	414.30216	195.8
[M+HCOO]-	476.30310	221.5
[M+CH3COO]-	490.31875	215.8
[M+Na-2H]-	452.27957	209.0
[M]+	431.30435	207.1
[M]-	431.30545	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.31218

210.3

[M+Na]+

454.29412

213.3

[M-H]-

430.29762

215.4

[M+NH4]+

449.33872

217.5

[M+K]+

470.26806

205.6

[M+H-H2O]+

414.30216

195.8

[M+HCOO]-

476.30310

221.5

[M+CH3COO]-

490.31875

215.8

[M+Na-2H]-

452.27957

209.0

[M]+

431.30435

207.1

[M]-

431.30545

207.1

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

Schembl4936428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe