CID 124202067

4-hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-o-sulphate

Structural Information

Molecular Formula
C11H14O7S
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)O)CC(CCC(=O)O)O
InChI
InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)
InChIKey
DMBFBGLRQKIWGT-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(3-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 161.2
[M+Na]+ 313.03524 168.4
[M+NH4]+ 308.07984 164.8
[M+K]+ 329.00918 165.4
[M-H]- 289.03874 157.6
[M+Na-2H]- 311.02069 162.4
[M]+ 290.04547 161.1
[M]- 290.04657 161.1
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.