CID 124202092

5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide

Structural Information

Molecular Formula
C18H22O10
SMILES
C1CC(=O)OC1CC2=CC(=C(C=C2)O)OC3C(C(C(C(C3O)O)O)O)C(=O)O
InChI
InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)
InChIKey
RALBOGKBFZBDKY-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydroxy-6-[2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.1213 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12858 185.7
[M+Na]+ 421.11052 189.4
[M-H]- 397.11402 188.5
[M+NH4]+ 416.15512 192.8
[M+K]+ 437.08446 188.2
[M+H-H2O]+ 381.11856 179.6
[M+HCOO]- 443.11950 194.4
[M+CH3COO]- 457.13515 212.0
[M+Na-2H]- 419.09597 180.2
[M]+ 398.12075 183.1
[M]- 398.12185 183.1
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.