PubChemLite - Schembl4936301 (C29H41N5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C29H41N5/c1-22(2)15-18-33-17-8-9-23(19-33)20-34-26-13-5-4-12-25(26)31-28(34)21-32(3)27-14-6-10-24-11-7-16-30-29(24)27/h4-5,7,11-13,16,22-23,27H,6,8-10,14-15,17-21H2,1-3H3/t23-,27+/m0/s1

InChIKey

GHZOBXUUQBAKHP-WNCULLNHSA-N

Compound name

(8R)-N-methyl-N-[[1-[[(3S)-1-(3-methylbutyl)piperidin-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]+	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.

Schembl4936301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe