CID 169502031

Paroxetine metabolite m-i-sulfate

Structural Information

Molecular Formula
C19H22FNO6S
SMILES
COC1=C(C=C(C=C1)OC[C@@H]2CNCC[C@H]2C3=CC=C(C=C3)F)OS(=O)(=O)O
InChI
InChI=1S/C19H22FNO6S/c1-25-18-7-6-16(10-19(18)27-28(22,23)24)26-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21H,8-9,11-12H2,1H3,(H,22,23,24)/t14-,17-/m0/s1
InChIKey
OLXGYIWEAMGDRP-YOEHRIQHSA-N
Compound name
[5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.11517 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12245 193.6
[M+Na]+ 434.10439 203.8
[M+NH4]+ 429.14899 198.0
[M+K]+ 450.07833 197.1
[M-H]- 410.10789 194.6
[M+Na-2H]- 432.08984 198.7
[M]+ 411.11462 195.5
[M]- 411.11572 195.5
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.