CID 124202075

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-4'-o-sulphate

Structural Information

Molecular Formula
C11H12O8S
SMILES
C1CC(=O)OC1CC2=CC(=C(C(=C2)O)OS(=O)(=O)O)O
InChI
InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)
InChIKey
NPIMUIQBYBJSBB-UHFFFAOYSA-N
Compound name
[2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0253 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.03258 160.5
[M+Na]+ 327.01452 168.3
[M-H]- 303.01802 164.6
[M+NH4]+ 322.05912 174.2
[M+K]+ 342.98846 166.7
[M+H-H2O]+ 287.02256 155.7
[M+HCOO]- 349.02350 173.8
[M+CH3COO]- 363.03915 190.8
[M+Na-2H]- 324.99997 162.3
[M]+ 304.02475 164.4
[M]- 304.02585 164.4
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.