CID 131753195

Hesperetin 5,7-o-diglucuronide

Structural Information

Molecular Formula
C28H30O18
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6,13,17-24,27-29,31-36H,7H2,1H3,(H,37,38)(H,39,40)/t13?,17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1
InChIKey
DDHZYRQUEFLRIC-HXPBIGRZSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[5-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

654.1432 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.15048 241.4
[M+Na]+ 677.13242 242.3
[M+NH4]+ 672.17702 241.9
[M+K]+ 693.10636 248.2
[M-H]- 653.13592 235.5
[M+Na-2H]- 675.11787 263.1
[M]+ 654.14265 240.0
[M]- 654.14375 240.0
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