CID 136114017

Schembl6338367

Structural Information

Molecular Formula
C26H31N7O4S
SMILES
CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCNCC2)C3=NC4=C(N(N=C4C(=O)N3)CC5=CC=CC=N5)CC
InChI
InChI=1S/C26H31N7O4S/c1-3-15-37-22-9-8-19(38(35,36)32-13-11-27-12-14-32)16-20(22)25-29-23-21(4-2)33(31-24(23)26(34)30-25)17-18-7-5-6-10-28-18/h5-10,16,27H,3-4,11-15,17H2,1-2H3,(H,29,30,34)
InChIKey
JWJCBYZSCDRFEZ-UHFFFAOYSA-N
Compound name
3-ethyl-5-(5-piperazin-1-ylsulfonyl-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

537.2158 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.22308 229.8
[M+Na]+ 560.20502 237.5
[M-H]- 536.20852 232.5
[M+NH4]+ 555.24962 227.1
[M+K]+ 576.17896 227.5
[M+H-H2O]+ 520.21306 217.9
[M+HCOO]- 582.21400 232.7
[M+CH3COO]- 596.22965 233.4
[M+Na-2H]- 558.19047 228.6
[M]+ 537.21525 231.2
[M]- 537.21635 231.2
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.