PubChemLite - Schembl4935927 (C28H39N5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H39N5/c1-21(2)17-32(26-14-6-10-23-11-7-15-29-28(23)26)20-27-30-24-12-4-5-13-25(24)33(27)19-22-9-8-16-31(3)18-22/h4-5,7,11-13,15,21-22,26H,6,8-10,14,16-20H2,1-3H3/t22-,26-/m0/s1

InChIKey

PYOBOTPXYSPLKA-NVQXNPDNSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-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]+	446.32784	214.3
[M+Na]+	468.30978	216.6
[M-H]-	444.31328	219.5
[M+NH4]+	463.35438	220.9
[M+K]+	484.28372	209.2
[M+H-H2O]+	428.31782	200.0
[M+HCOO]-	490.31876	224.3
[M+CH3COO]-	504.33441	219.3
[M+Na-2H]-	466.29523	211.6
[M]+	445.32001	211.0
[M]-	445.32111	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.32784

214.3

[M+Na]+

468.30978

216.6

[M-H]-

444.31328

219.5

[M+NH4]+

463.35438

220.9

[M+K]+

484.28372

209.2

[M+H-H2O]+

428.31782

200.0

[M+HCOO]-

490.31876

224.3

[M+CH3COO]-

504.33441

219.3

[M+Na-2H]-

466.29523

211.6

[M]+

445.32001

211.0

[M]-

445.32111

211.0

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

Schembl4935927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe