CID 124202068

4-hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-o-sulphate

Structural Information

Molecular Formula
C11H14O7S
SMILES
C1=CC(=CC=C1CC(CCC(=O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)
InChIKey
GIYMZAJHBZLOGR-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(4-sulfooxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.04602 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05330 160.0
[M+Na]+ 313.03524 165.4
[M-H]- 289.03874 159.2
[M+NH4]+ 308.07984 173.2
[M+K]+ 329.00918 162.9
[M+H-H2O]+ 273.04328 154.1
[M+HCOO]- 335.04422 172.4
[M+CH3COO]- 349.05987 189.3
[M+Na-2H]- 311.02069 161.4
[M]+ 290.04547 163.6
[M]- 290.04657 163.6
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.