PubChemLite - 139755-82-1 (C21H28N6O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C

InChI

InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)

InChIKey

UZTKBZXHEOVDRL-UHFFFAOYSA-N

Compound name

5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

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]+	461.19655	213.0
[M+Na]+	483.17849	222.0
[M-H]-	459.18199	214.2
[M+NH4]+	478.22309	215.6
[M+K]+	499.15243	213.6
[M+H-H2O]+	443.18653	203.1
[M+HCOO]-	505.18747	217.8
[M+CH3COO]-	519.20312	218.7
[M+Na-2H]-	481.16394	211.6
[M]+	460.18872	215.4
[M]-	460.18982	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19655

213.0

[M+Na]+

483.17849

222.0

[M-H]-

459.18199

214.2

[M+NH4]+

478.22309

215.6

[M+K]+

499.15243

213.6

[M+H-H2O]+

443.18653

203.1

[M+HCOO]-

505.18747

217.8

[M+CH3COO]-

519.20312

218.7

[M+Na-2H]-

481.16394

211.6

[M]+

460.18872

215.4

[M]-

460.18982

215.4

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

139755-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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