PubChemLite - Schembl4939537 (C27H31N5)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H31N5/c1-30(2)18-20-13-15-22(16-14-20)32-24-11-5-4-10-23(24)29-26(32)19-31(3)25-12-6-8-21-9-7-17-28-27(21)25/h4-5,7,9-11,13-17,25H,6,8,12,18-19H2,1-3H3

InChIKey

BCSHSAWXUPAQRK-UHFFFAOYSA-N

Compound name

N-[[1-[4-[(dimethylamino)methyl]phenyl]benzimidazol-2-yl]methyl]-N-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]+	426.26521	206.1
[M+Na]+	448.24715	211.4
[M-H]-	424.25065	215.4
[M+NH4]+	443.29175	215.5
[M+K]+	464.22109	204.9
[M+H-H2O]+	408.25519	192.5
[M+HCOO]-	470.25613	224.6
[M+CH3COO]-	484.27178	214.1
[M+Na-2H]-	446.23260	208.4
[M]+	425.25738	207.5
[M]-	425.25848	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.26521

206.1

[M+Na]+

448.24715

211.4

[M-H]-

424.25065

215.4

[M+NH4]+

443.29175

215.5

[M+K]+

464.22109

204.9

[M+H-H2O]+

408.25519

192.5

[M+HCOO]-

470.25613

224.6

[M+CH3COO]-

484.27178

214.1

[M+Na-2H]-

446.23260

208.4

[M]+

425.25738

207.5

[M]-

425.25848

207.5

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

Schembl4939537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe