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
3
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]+ 757.218576 258.0
[M+Na]+ 779.200518 261.1
[M-H]- 755.204024 254.0
[M+NH4]+ 774.245123 259.5
[M+K]+ 795.174458 259.2
[M+H-H2O]+ 739.208560 254.8
[M+HCOO]- 801.209501 260.9
[M+CH3COO]- 815.225151 264.4
[M+Na-2H]- 777.185966 283.9
[M]+ 756.21075142 266.7
[M]- 756.21184858 266.7
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.