PubChemLite - Psb-0788 (C25H27ClN6O4S)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H27ClN6O4S/c1-2-11-32-24(33)21-23(29-25(32)34)28-22(27-21)18-5-9-20(10-6-18)37(35,36)31-14-12-30(13-15-31)16-17-3-7-19(26)8-4-17/h3-10H,2,11-16H2,1H3,(H,27,28)(H,29,34)

InChIKey

JQZJACVYMPKVDS-UHFFFAOYSA-N

Compound name

8-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

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]+	543.15758	228.3
[M+Na]+	565.13952	237.9
[M-H]-	541.14302	232.6
[M+NH4]+	560.18412	227.9
[M+K]+	581.11346	227.6
[M+H-H2O]+	525.14756	217.0
[M+HCOO]-	587.14850	228.4
[M+CH3COO]-	601.16415	232.9
[M+Na-2H]-	563.12497	226.4
[M]+	542.14975	231.0
[M]-	542.15085	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.15758

228.3

[M+Na]+

565.13952

237.9

[M-H]-

541.14302

232.6

[M+NH4]+

560.18412

227.9

[M+K]+

581.11346

227.6

[M+H-H2O]+

525.14756

217.0

[M+HCOO]-

587.14850

228.4

[M+CH3COO]-

601.16415

232.9

[M+Na-2H]-

563.12497

226.4

[M]+

542.14975

231.0

[M]-

542.15085

231.0

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

Psb-0788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe