PubChemLite - Schembl4285061 (C29H41N5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H41N5/c1-4-17-33(27-15-7-11-24-12-8-16-30-29(24)27)21-28-31-25-13-5-6-14-26(25)34(28)20-23-10-9-18-32(19-23)22(2)3/h5-6,8,12-14,16,22-23,27H,4,7,9-11,15,17-21H2,1-3H3/t23-,27-/m0/s1

InChIKey

OVVVPNSGDFVCAW-HOFKKMOUSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-propan-2-ylpiperidin-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]+	460.34346	218.5
[M+Na]+	482.32540	220.3
[M-H]-	458.32890	223.4
[M+NH4]+	477.37000	224.5
[M+K]+	498.29934	212.7
[M+H-H2O]+	442.33344	204.0
[M+HCOO]-	504.33438	228.1
[M+CH3COO]-	518.35003	223.0
[M+Na-2H]-	480.31085	215.3
[M]+	459.33563	215.4
[M]-	459.33673	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.34346

218.5

[M+Na]+

482.32540

220.3

[M-H]-

458.32890

223.4

[M+NH4]+

477.37000

224.5

[M+K]+

498.29934

212.7

[M+H-H2O]+

442.33344

204.0

[M+HCOO]-

504.33438

228.1

[M+CH3COO]-

518.35003

223.0

[M+Na-2H]-

480.31085

215.3

[M]+

459.33563

215.4

[M]-

459.33673

215.4

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

Schembl4285061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe