CID 118753144

Chembl3526778

Structural Information

Molecular Formula
C19H22FNO6S
SMILES
COC1=C(C=CC(=C1)OC[C@@H]2CNCC[C@H]2C3=CC=C(C=C3)F)OS(=O)(=O)O
InChI
InChI=1S/C19H22FNO6S/c1-25-19-10-16(6-7-18(19)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
OHRMBJQSHQAYNB-YOEHRIQHSA-N
Compound name
[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
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]+ 412.122446 192.0
[M+Na]+ 434.104388 197.1
[M-H]- 410.107894 195.7
[M+NH4]+ 429.148993 199.5
[M+K]+ 450.078328 192.2
[M+H-H2O]+ 394.112430 182.0
[M+HCOO]- 456.113371 201.2
[M+CH3COO]- 470.129021 214.7
[M+Na-2H]- 432.089836 192.2
[M]+ 411.11462142 192.1
[M]- 411.11571858 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.