PubChemLite - Schembl3992178 (C29H41N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H41N5O/c1-22(2)32-16-7-9-23(19-32)20-34-26-13-4-3-12-25(26)31-28(34)21-33(17-8-18-35)27-14-5-10-24-11-6-15-30-29(24)27/h3-4,6,11-13,15,22-23,27,35H,5,7-10,14,16-21H2,1-2H3/t23-,27-/m0/s1

InChIKey

HNPRTVLVYBDBAL-HOFKKMOUSA-N

Compound name

3-[[1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propan-1-ol

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]+	476.33840	219.9
[M+Na]+	498.32034	221.0
[M-H]-	474.32384	223.6
[M+NH4]+	493.36494	224.5
[M+K]+	514.29428	213.6
[M+H-H2O]+	458.32838	205.9
[M+HCOO]-	520.32932	228.2
[M+CH3COO]-	534.34497	223.7
[M+Na-2H]-	496.30579	216.8
[M]+	475.33057	216.5
[M]-	475.33167	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.33840

219.9

[M+Na]+

498.32034

221.0

[M-H]-

474.32384

223.6

[M+NH4]+

493.36494

224.5

[M+K]+

514.29428

213.6

[M+H-H2O]+

458.32838

205.9

[M+HCOO]-

520.32932

228.2

[M+CH3COO]-

534.34497

223.7

[M+Na-2H]-

496.30579

216.8

[M]+

475.33057

216.5

[M]-

475.33167

216.5

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

Schembl3992178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe