PubChemLite - Ns00117330 (C25H36N6O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC2CCCN2C)C3=NC4=C(C(=O)N3)N(N=C4CCCO)C

InChI

InChI=1S/C25H36N6O5S/c1-4-15-36-21-10-9-18(37(34,35)26-12-11-17-7-5-13-30(17)2)16-19(21)24-27-22-20(8-6-14-32)29-31(3)23(22)25(33)28-24/h9-10,16-17,26,32H,4-8,11-15H2,1-3H3,(H,27,28,33)

InChIKey

DTGZHVIJUCNAHH-UHFFFAOYSA-N

Compound name

3-[3-(3-hydroxypropyl)-1-methyl-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide

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	228.4
[M+Na]+	555.23599	235.6
[M-H]-	531.23949	231.7
[M+NH4]+	550.28059	231.3
[M+K]+	571.20993	228.6
[M+H-H2O]+	515.24403	219.7
[M+HCOO]-	577.24497	236.8
[M+CH3COO]-	591.26062	243.4
[M+Na-2H]-	553.22144	224.7
[M]+	532.24622	235.3
[M]-	532.24732	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25405

228.4

[M+Na]+

555.23599

235.6

[M-H]-

531.23949

231.7

[M+NH4]+

550.28059

231.3

[M+K]+

571.20993

228.6

[M+H-H2O]+

515.24403

219.7

[M+HCOO]-

577.24497

236.8

[M+CH3COO]-

591.26062

243.4

[M+Na-2H]-

553.22144

224.7

[M]+

532.24622

235.3

[M]-

532.24732

235.3

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

Ns00117330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe