PubChemLite - Schembl4936227 (C29H35N5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)CC4=CC=CS4)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C29H35N5S/c1-32(27-14-4-9-23-10-5-15-30-29(23)27)21-28-31-25-12-2-3-13-26(25)34(28)19-22-8-6-16-33(18-22)20-24-11-7-17-35-24/h2-3,5,7,10-13,15,17,22,27H,4,6,8-9,14,16,18-21H2,1H3/t22-,27-/m0/s1

InChIKey

CMSCMGVPSNOUIM-CUNXSJBXSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-1-(thiophen-2-ylmethyl)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]+	486.26860	214.6
[M+Na]+	508.25054	219.4
[M-H]-	484.25404	224.0
[M+NH4]+	503.29514	222.5
[M+K]+	524.22448	211.6
[M+H-H2O]+	468.25858	202.6
[M+HCOO]-	530.25952	223.8
[M+CH3COO]-	544.27517	220.8
[M+Na-2H]-	506.23599	210.2
[M]+	485.26077	213.9
[M]-	485.26187	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.26860

214.6

[M+Na]+

508.25054

219.4

[M-H]-

484.25404

224.0

[M+NH4]+

503.29514

222.5

[M+K]+

524.22448

211.6

[M+H-H2O]+

468.25858

202.6

[M+HCOO]-

530.25952

223.8

[M+CH3COO]-

544.27517

220.8

[M+Na-2H]-

506.23599

210.2

[M]+

485.26077

213.9

[M]-

485.26187

213.9

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

Schembl4936227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe