CID 124202066

4-hydroxy-5-(dihydroxyphenyl)-valeric acid-o-methyl-o-sulphate

Structural Information

Molecular Formula
C12H16O9S
SMILES
C1=CC(=C(C=C1CC(CCC(=O)OCOS(=O)(=O)O)O)O)O
InChI
InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)
InChIKey
YDBDCESYCNBVOY-UHFFFAOYSA-N
Compound name
sulfooxymethyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.0515 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05878 168.7
[M+Na]+ 359.04072 173.2
[M-H]- 335.04422 166.4
[M+NH4]+ 354.08532 179.2
[M+K]+ 375.01466 171.3
[M+H-H2O]+ 319.04876 162.4
[M+HCOO]- 381.04970 179.5
[M+CH3COO]- 395.06535 195.5
[M+Na-2H]- 357.02617 169.2
[M]+ 336.05095 173.9
[M]- 336.05205 173.9
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

patents stripe