PubChemLite - Chembl432644 (C27H36N6O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN(CC2=CN=CN2)S(=O)(=O)C3=CC=C(C=C3)CN4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C27H36N6O2S/c34-36(35,33(21-25-18-28-22-30-25)20-23-6-2-1-3-7-23)26-11-9-24(10-12-26)19-31-14-16-32(17-15-31)27-8-4-5-13-29-27/h4-5,8-13,18,22-23H,1-3,6-7,14-17,19-21H2,(H,28,30)

InChIKey

BFJYWQCKIWNAHQ-UHFFFAOYSA-N

Compound name

N-(cyclohexylmethyl)-N-(1H-imidazol-5-ylmethyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]benzenesulfonamide

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]+	509.26933	216.7
[M+Na]+	531.25127	217.0
[M-H]-	507.25477	223.3
[M+NH4]+	526.29587	216.4
[M+K]+	547.22521	209.5
[M+H-H2O]+	491.25931	203.1
[M+HCOO]-	553.26025	220.8
[M+CH3COO]-	567.27590	219.8
[M+Na-2H]-	529.23672	214.4
[M]+	508.26150	209.8
[M]-	508.26260	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.26933

216.7

[M+Na]+

531.25127

217.0

[M-H]-

507.25477

223.3

[M+NH4]+

526.29587

216.4

[M+K]+

547.22521

209.5

[M+H-H2O]+

491.25931

203.1

[M+HCOO]-

553.26025

220.8

[M+CH3COO]-

567.27590

219.8

[M+Na-2H]-

529.23672

214.4

[M]+

508.26150

209.8

[M]-

508.26260

209.8

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

Chembl432644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe