CID 46896123

Hesperetin 3'-o-glucuronide

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
InChIKey
PJAUEKWZQWLQSU-WDXLFLMVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

478.1111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 206.5
[M+Na]+ 501.10032 215.7
[M+NH4]+ 496.14492 207.9
[M+K]+ 517.07426 215.9
[M-H]- 477.10382 209.2
[M+Na-2H]- 499.08577 204.7
[M]+ 478.11055 208.0
[M]- 478.11165 208.0
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

patents stripe