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 164.3
[M+Na]+ 325.03524 173.3
[M+NH4]+ 320.07984 169.5
[M+K]+ 341.00918 170.7
[M-H]- 301.03874 165.2
[M+Na-2H]- 323.02069 166.8
[M]+ 302.04547 166.0
[M]- 302.04657 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.