CID 124202077

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

Structural Information

Molecular Formula
C17H20O10
SMILES
C1CC(=O)OC1CC2=CC(=C(C=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1
InChIKey
OTBJYBQGMPICIK-GHPVWUPISA-N
Compound name
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-hydroxy-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

384.10565 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11293 184.2
[M+Na]+ 407.09487 191.0
[M+NH4]+ 402.13947 186.3
[M+K]+ 423.06881 193.4
[M-H]- 383.09837 185.9
[M+Na-2H]- 405.08032 182.5
[M]+ 384.10510 184.9
[M]- 384.10620 184.9
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.