PubChemLite - Chembl321679 (C26H30Cl2N6)

Structural Information

Molecular Formula

SMILES

C1CNCCC1C2=NC3=CC(=C(C=C3N2CC4=CC=C(C=C4)CNCCCN5C=CN=C5)Cl)Cl

InChI

InChI=1S/C26H30Cl2N6/c27-22-14-24-25(15-23(22)28)34(26(32-24)21-6-9-29-10-7-21)17-20-4-2-19(3-5-20)16-30-8-1-12-33-13-11-31-18-33/h2-5,11,13-15,18,21,29-30H,1,6-10,12,16-17H2

InChIKey

HQDBIZVNQBATNU-UHFFFAOYSA-N

Compound name

N-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]-3-imidazol-1-ylpropan-1-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]+	497.19818	218.0
[M+Na]+	519.18012	224.6
[M-H]-	495.18362	222.4
[M+NH4]+	514.22472	222.6
[M+K]+	535.15406	213.8
[M+H-H2O]+	479.18816	203.7
[M+HCOO]-	541.18910	221.9
[M+CH3COO]-	555.20475	223.0
[M+Na-2H]-	517.16557	214.1
[M]+	496.19035	218.8
[M]-	496.19145	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19818

218.0

[M+Na]+

519.18012

224.6

[M-H]-

495.18362

222.4

[M+NH4]+

514.22472

222.6

[M+K]+

535.15406

213.8

[M+H-H2O]+

479.18816

203.7

[M+HCOO]-

541.18910

221.9

[M+CH3COO]-

555.20475

223.0

[M+Na-2H]-

517.16557

214.1

[M]+

496.19035

218.8

[M]-

496.19145

218.8

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

Chembl321679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe