CID 124202070

4-hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-o-glucuronide

Structural Information

Molecular Formula
C17H22O11
SMILES
C1=C(C=C(C=C1O)O)CC(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1
InChIKey
COBSRKLPDWFDCG-AHLSELSJSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

402.1162 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12348 188.1
[M+Na]+ 425.10542 192.8
[M+NH4]+ 420.15002 187.9
[M+K]+ 441.07936 195.3
[M-H]- 401.10892 184.8
[M+Na-2H]- 423.09087 184.2
[M]+ 402.11565 186.8
[M]- 402.11675 186.8
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.