CID 169502155

O-desmethylhydroxyapixaban-sulfate (m10)

Structural Information

Molecular Formula
C25H25N5O8S
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCC(CC5=O)OS(=O)(=O)O)C(=N2)C(=O)N
InChI
InChI=1S/C25H25N5O8S/c1-37-18-8-6-17(7-9-18)30-23-20(22(27-30)24(26)32)11-13-29(25(23)33)16-4-2-15(3-5-16)28-12-10-19(14-21(28)31)38-39(34,35)36/h2-9,19H,10-14H2,1H3,(H2,26,32)(H,34,35,36)
InChIKey
UDANKTRSOQNGJR-UHFFFAOYSA-N
Compound name
[1-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]phenyl]-2-oxopiperidin-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

555.1424 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.14968 225.8
[M+Na]+ 578.13162 230.3
[M-H]- 554.13512 232.4
[M+NH4]+ 573.17622 225.6
[M+K]+ 594.10556 226.2
[M+H-H2O]+ 538.13966 215.7
[M+HCOO]- 600.14060 230.5
[M+CH3COO]- 614.15625 249.3
[M+Na-2H]- 576.11707 223.4
[M]+ 555.14185 226.8
[M]- 555.14295 226.8
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.