CID 131753194

Hesperetin 3',7-o-diglucuronide

Structural Information

Molecular Formula
C28H30O18
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/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
DRQALSJOSDMKCR-HXPBIGRZSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]-5-hydroxy-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

29
Patents

654.1432 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.15048 243.6
[M+Na]+ 677.13242 244.9
[M-H]- 653.13592 240.1
[M+NH4]+ 672.17702 244.4
[M+K]+ 693.10636 241.5
[M+H-H2O]+ 637.14046 236.0
[M+HCOO]- 699.14140 246.2
[M+CH3COO]- 713.15705 250.0
[M+Na-2H]- 675.11787 267.5
[M]+ 654.14265 252.0
[M]- 654.14375 252.0
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