PubChemLite - Dy-9760e dihcl salt (C26H31ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)N2CCN(CC2)CCC3=NN(C4=CC(=C(C=C43)OC)OC)CC5=CN=CN5

InChI

InChI=1S/C26H31ClN6O2/c1-18-21(27)5-4-6-23(18)32-11-9-31(10-12-32)8-7-22-20-13-25(34-2)26(35-3)14-24(20)33(30-22)16-19-15-28-17-29-19/h4-6,13-15,17H,7-12,16H2,1-3H3,(H,28,29)

InChIKey

KSWPGVNFLOBEBO-UHFFFAOYSA-N

Compound name

3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole

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]+	495.22698	221.9
[M+Na]+	517.20892	230.2
[M-H]-	493.21242	227.0
[M+NH4]+	512.25352	225.3
[M+K]+	533.18286	221.0
[M+H-H2O]+	477.21696	207.9
[M+HCOO]-	539.21790	228.6
[M+CH3COO]-	553.23355	227.6
[M+Na-2H]-	515.19437	216.2
[M]+	494.21915	225.6
[M]-	494.22025	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22698

221.9

[M+Na]+

517.20892

230.2

[M-H]-

493.21242

227.0

[M+NH4]+

512.25352

225.3

[M+K]+

533.18286

221.0

[M+H-H2O]+

477.21696

207.9

[M+HCOO]-

539.21790

228.6

[M+CH3COO]-

553.23355

227.6

[M+Na-2H]-

515.19437

216.2

[M]+

494.21915

225.6

[M]-

494.22025

225.6

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

Dy-9760e dihcl salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe