CID 124202082

4-hydroxy-5-(phenyl)-valeric acid-o-glucuronide

Structural Information

Molecular Formula
C17H22O9
SMILES
C1=CC=C(C=C1)CC(CCC(=O)OC2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1
InChIKey
IMTGYVWDOAJQQP-UFZVYEDBSA-N
Compound name
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-(4-hydroxy-5-phenylpentanoyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

370.12637 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13365 182.8
[M+Na]+ 393.11559 188.9
[M+NH4]+ 388.16019 184.5
[M+K]+ 409.08953 189.1
[M-H]- 369.11909 181.3
[M+Na-2H]- 391.10104 181.4
[M]+ 370.12582 182.4
[M]- 370.12692 182.4
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.