PubChemLite - Uk-343664 (C28H35N7O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC)C3=NC4=C(N(N=C4C(=O)N3)CC5=CC=CC=N5)CC

InChI

InChI=1S/C28H35N7O4S/c1-4-17-39-24-11-10-21(40(37,38)34-15-13-33(6-3)14-16-34)18-22(24)27-30-25-23(5-2)35(32-26(25)28(36)31-27)19-20-9-7-8-12-29-20/h7-12,18H,4-6,13-17,19H2,1-3H3,(H,30,31,36)

InChIKey

NIBCDDKWFDEBEP-UHFFFAOYSA-N

Compound name

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-(pyridin-2-ylmethyl)-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]+	566.25441	239.8
[M+Na]+	588.23635	247.8
[M-H]-	564.23985	243.7
[M+NH4]+	583.28095	236.9
[M+K]+	604.21029	238.1
[M+H-H2O]+	548.24439	227.3
[M+HCOO]-	610.24533	243.3
[M+CH3COO]-	624.26098	243.3
[M+Na-2H]-	586.22180	237.1
[M]+	565.24658	243.8
[M]-	565.24768	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.25441

239.8

[M+Na]+

588.23635

247.8

[M-H]-

564.23985

243.7

[M+NH4]+

583.28095

236.9

[M+K]+

604.21029

238.1

[M+H-H2O]+

548.24439

227.3

[M+HCOO]-

610.24533

243.3

[M+CH3COO]-

624.26098

243.3

[M+Na-2H]-

586.22180

237.1

[M]+

565.24658

243.8

[M]-

565.24768

243.8

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

Uk-343664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe