CID 124202100

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

Structural Information

Molecular Formula
C12H14O9S
SMILES
C1CC(=O)OC1CC2=CC(=C(C(=C2)OCOS(=O)(=O)O)O)O
InChI
InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)
InChIKey
KDFRMSXAKYPTNJ-UHFFFAOYSA-N
Compound name
[2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.03586 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04314 166.9
[M+Na]+ 357.02508 173.8
[M-H]- 333.02858 170.8
[M+NH4]+ 352.06968 179.2
[M+K]+ 372.99902 172.8
[M+H-H2O]+ 317.03312 161.7
[M+HCOO]- 379.03406 180.1
[M+CH3COO]- 393.04971 196.2
[M+Na-2H]- 355.01053 168.7
[M]+ 334.03531 172.5
[M]- 334.03641 172.5
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.