PubChemLite - Ns00117335 (C25H36N6O5S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OC(CC)O)C

InChI

InChI=1S/C25H36N6O5S/c1-5-8-19-22-23(31(4)29-19)25(33)28-24(27-22)18-15-17(10-11-20(18)36-21(32)6-2)37(34,35)26-13-12-16-9-7-14-30(16)3/h10-11,15-16,21,26,32H,5-9,12-14H2,1-4H3,(H,27,28,33)

InChIKey

DXPHYLTXNUWGJL-UHFFFAOYSA-N

Compound name

4-(1-hydroxypropoxy)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]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]+	533.25405	228.0
[M+Na]+	555.23599	234.8
[M-H]-	531.23949	231.4
[M+NH4]+	550.28059	230.8
[M+K]+	571.20993	228.5
[M+H-H2O]+	515.24403	219.7
[M+HCOO]-	577.24497	235.4
[M+CH3COO]-	591.26062	244.3
[M+Na-2H]-	553.22144	223.6
[M]+	532.24622	234.5
[M]-	532.24732	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25405

228.0

[M+Na]+

555.23599

234.8

[M-H]-

531.23949

231.4

[M+NH4]+

550.28059

230.8

[M+K]+

571.20993

228.5

[M+H-H2O]+

515.24403

219.7

[M+HCOO]-

577.24497

235.4

[M+CH3COO]-

591.26062

244.3

[M+Na-2H]-

553.22144

223.6

[M]+

532.24622

234.5

[M]-

532.24732

234.5

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

Ns00117335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe