CID 135430996

Uk-343664

Structural Information

Molecular Formula
C28H35N7O4S
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

compound 2d structure
1
Annotation Hits

3
References

494
Patents

565.24713 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.