CID 102515002

Isovitexin 2''-o-beta-d-glucosyl 7-o-galactoside

Structural Information

Molecular Formula
C33H40O20
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C33H40O20/c34-7-16-23(41)27(45)31(53-33-29(47)26(44)22(40)18(9-36)52-33)30(49-16)20-15(50-32-28(46)25(43)21(39)17(8-35)51-32)6-14-19(24(20)42)12(38)5-13(48-14)10-1-3-11(37)4-2-10/h1-6,16-18,21-23,25-37,39-47H,7-9H2/t16-,17-,18-,21+,22-,23-,25+,26+,27+,28-,29-,30+,31-,32+,33+/m1/s1
InChIKey
HCMCYDZSIBHFMM-ZPWJFTFMSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.2113 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.21858 257.5
[M+Na]+ 779.20052 258.0
[M+NH4]+ 774.24512 257.9
[M+K]+ 795.17446 265.0
[M-H]- 755.20402 251.9
[M+Na-2H]- 777.18597 279.4
[M]+ 756.21075 256.2
[M]- 756.21185 256.2
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.