PubChemLite - Psb-601 (C25H28N6O4S)

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=CC=C5

InChI

InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)

InChIKey

HHNGYTVWOXXKET-UHFFFAOYSA-N

Compound name

8-[4-(4-benzylpiperazin-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]+	509.19655	223.2
[M+Na]+	531.17849	231.7
[M-H]-	507.18199	227.3
[M+NH4]+	526.22309	223.0
[M+K]+	547.15243	221.7
[M+H-H2O]+	491.18653	211.9
[M+HCOO]-	553.18747	227.9
[M+CH3COO]-	567.20312	228.0
[M+Na-2H]-	529.16394	222.3
[M]+	508.18872	223.4
[M]-	508.18982	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.19655

223.2

[M+Na]+

531.17849

231.7

[M-H]-

507.18199

227.3

[M+NH4]+

526.22309

223.0

[M+K]+

547.15243

221.7

[M+H-H2O]+

491.18653

211.9

[M+HCOO]-

553.18747

227.9

[M+CH3COO]-

567.20312

228.0

[M+Na-2H]-

529.16394

222.3

[M]+

508.18872

223.4

[M]-

508.18982

223.4

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

Psb-601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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