PubChemLite - 466684-88-8 (C20H28N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCNC)OCC)C

InChI

InChI=1S/C20H28N6O4S/c1-5-7-15-17-18(26(4)25-15)20(27)24-19(23-17)14-12-13(8-9-16(14)30-6-2)31(28,29)22-11-10-21-3/h8-9,12,21-22H,5-7,10-11H2,1-4H3,(H,23,24,27)

InChIKey

DBBKIQJKMPUJFA-UHFFFAOYSA-N

Compound name

4-ethoxy-N-[2-(methylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)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]+	449.19655	208.3
[M+Na]+	471.17849	217.8
[M-H]-	447.18199	210.9
[M+NH4]+	466.22309	214.8
[M+K]+	487.15243	210.8
[M+H-H2O]+	431.18653	199.1
[M+HCOO]-	493.18747	222.3
[M+CH3COO]-	507.20312	233.5
[M+Na-2H]-	469.16394	210.4
[M]+	448.18872	216.5
[M]-	448.18982	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19655

208.3

[M+Na]+

471.17849

217.8

[M-H]-

447.18199

210.9

[M+NH4]+

466.22309

214.8

[M+K]+

487.15243

210.8

[M+H-H2O]+

431.18653

199.1

[M+HCOO]-

493.18747

222.3

[M+CH3COO]-

507.20312

233.5

[M+Na-2H]-

469.16394

210.4

[M]+

448.18872

216.5

[M]-

448.18982

216.5

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

466684-88-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe