CID 124202062

5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-o-glucuronide

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1C)OC2=CC=CC(=C2)CC3CCC(=O)O3)C(=O)O)C
InChI
InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1
InChIKey
GZLRAFFGSYXMES-UAISQINXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

362.17294 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 184.9
[M+Na]+ 385.16216 195.1
[M+NH4]+ 380.20676 190.4
[M+K]+ 401.13610 193.0
[M-H]- 361.16566 190.5
[M+Na-2H]- 383.14761 186.7
[M]+ 362.17239 187.7
[M]- 362.17349 187.7
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.