PubChemLite - Chembl568653 (C23H30N6)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=CC3=C2N=C(N3)CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C23H30N6/c1-27-12-14-29(15-13-27)20-10-4-8-18-23(20)26-21(25-18)16-28(2)19-9-3-6-17-7-5-11-24-22(17)19/h4-5,7-8,10-11,19H,3,6,9,12-16H2,1-2H3,(H,25,26)

InChIKey

RARYKEKXHDOFGV-UHFFFAOYSA-N

Compound name

N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-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]+	391.26048	197.1
[M+Na]+	413.24242	201.8
[M-H]-	389.24592	200.6
[M+NH4]+	408.28702	204.1
[M+K]+	429.21636	193.8
[M+H-H2O]+	373.25046	183.3
[M+HCOO]-	435.25140	207.1
[M+CH3COO]-	449.26705	203.1
[M+Na-2H]-	411.22787	197.8
[M]+	390.25265	191.8
[M]-	390.25375	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.26048

197.1

[M+Na]+

413.24242

201.8

[M-H]-

389.24592

200.6

[M+NH4]+

408.28702

204.1

[M+K]+

429.21636

193.8

[M+H-H2O]+

373.25046

183.3

[M+HCOO]-

435.25140

207.1

[M+CH3COO]-

449.26705

203.1

[M+Na-2H]-

411.22787

197.8

[M]+

390.25265

191.8

[M]-

390.25375

191.8

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

Chembl568653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe