CID 124202097

5-(3',5'-dihydroxyphenyl)-gamma-valerolactone-o-sulphate-o-methyl

Structural Information

Molecular Formula
C12H14O7S
SMILES
COS(=O)(=O)OC1=CC(=CC(=C1)O)CC2CCC(=O)O2
InChI
InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3
InChIKey
FXGBBWWEXQWRKV-UHFFFAOYSA-N
Compound name
[3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] methyl sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.04602 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05330 162.3
[M+Na]+ 325.03524 170.2
[M-H]- 301.03874 168.9
[M+NH4]+ 320.07984 177.5
[M+K]+ 341.00918 169.4
[M+H-H2O]+ 285.04328 157.0
[M+HCOO]- 347.04422 178.3
[M+CH3COO]- 361.05987 194.4
[M+Na-2H]- 323.02069 164.7
[M]+ 302.04547 168.4
[M]- 302.04657 168.4
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.