CID 5278404

Hesperetin 7-o-(2'',6''-di-o-.alpha.-rhamnopyranosyl)-.beta.-glucopyranoside

Structural Information

Molecular Formula
C34H44O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H44O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-9,12-13,19,21,23-35,37-44H,10-11H2,1-3H3/t12-,13-,19-,21+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+/m0/s1
InChIKey
XIJMJZZDABMHBC-MCCDCQMRSA-N
Compound name
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.25275 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.26003 262.0
[M+Na]+ 763.24197 264.1
[M-H]- 739.24547 256.9
[M+NH4]+ 758.28657 262.8
[M+K]+ 779.21591 261.2
[M+H-H2O]+ 723.25001 257.6
[M+HCOO]- 785.25095 264.2
[M+CH3COO]- 799.26660 267.6
[M+Na-2H]- 761.22742 287.6
[M]+ 740.25220 269.3
[M]- 740.25330 269.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.