CID 124202076

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

Structural Information

Molecular Formula
C18H22O10
SMILES
COC1=C(C=CC(=C1)CC2CCC(=O)O2)OC3[C@@H]([C@H]([C@@H](O[C@@H]3O)C(=O)O)O)O
InChI
InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1
InChIKey
CISWUCBSWWHCJB-WWHSGRCBSA-N
Compound name
(2R,3R,4R,6S)-3,4,6-trihydroxy-5-[2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.1213 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12858 188.0
[M+Na]+ 421.11052 195.1
[M+NH4]+ 416.15512 190.3
[M+K]+ 437.08446 197.0
[M-H]- 397.11402 190.1
[M+Na-2H]- 419.09597 186.6
[M]+ 398.12075 188.9
[M]- 398.12185 188.9
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.