2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6h-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]acetic acid (C19H23N5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H23N5O6S/c1-4-6-13-16-17(24(3)23-13)19(27)22-18(21-16)12-9-11(7-8-14(12)30-5-2)31(28,29)20-10-15(25)26/h7-9,20H,4-6,10H2,1-3H3,(H,25,26)(H,21,22,27)

InChIKey

LYWPSYLYTCZEHF-UHFFFAOYSA-N

Compound name

2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]acetic acid

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]+	450.144176	205.0
[M+Na]+	472.126118	214.5
[M-H]-	448.129624	206.6
[M+NH4]+	467.170723	210.6
[M+K]+	488.100058	208.6
[M+H-H2O]+	432.134160	196.7
[M+HCOO]-	494.135101	216.3
[M+CH3COO]-	508.150751	228.0
[M+Na-2H]-	470.111566	206.1
[M]+	449.13635142	213.3
[M]-	449.13744858	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.144176

205.0

[M+Na]+

472.126118

214.5

[M-H]-

448.129624

206.6

[M+NH4]+

467.170723

210.6

[M+K]+

488.100058

208.6

[M+H-H2O]+

432.134160

196.7

[M+HCOO]-

494.135101

216.3

[M+CH3COO]-

508.150751

228.0

[M+Na-2H]-

470.111566

206.1

[M]+

449.13635142

213.3

[M]-

449.13744858

213.3

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

2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6h-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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