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]+ 412.12245 192.0
[M+Na]+ 434.10439 197.1
[M-H]- 410.10789 195.7
[M+NH4]+ 429.14899 199.5
[M+K]+ 450.07833 192.2
[M+H-H2O]+ 394.11243 182.0
[M+HCOO]- 456.11337 201.2
[M+CH3COO]- 470.12902 214.7
[M+Na-2H]- 432.08984 192.2
[M]+ 411.11462 192.1
[M]- 411.11572 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.