CID 102515413

Isovitexin 2''-o-arabinosyl 7-o-galactoside

Structural Information

Molecular Formula
C32H38O19
SMILES
C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)CO)O)O
InChI
InChI=1S/C32H38O19/c33-7-16-22(38)26(42)30(49-18-9-46-31(45)27(43)23(18)39)29(48-16)20-15(50-32-28(44)25(41)21(37)17(8-34)51-32)6-14-19(24(20)40)12(36)5-13(47-14)10-1-3-11(35)4-2-10/h1-6,16-18,21-23,25-35,37-45H,7-9H2/t16-,17-,18-,21+,22-,23-,25+,26+,27+,28-,29+,30-,31-,32+/m1/s1
InChIKey
PBZKZNBPDHJOIG-TWCGKSTOSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-4,5,6-trihydroxyoxan-3-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

726.20074 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.20802 254.4
[M+Na]+ 749.18996 257.3
[M-H]- 725.19346 250.0
[M+NH4]+ 744.23456 255.7
[M+K]+ 765.16390 255.4
[M+H-H2O]+ 709.19800 250.4
[M+HCOO]- 771.19894 257.2
[M+CH3COO]- 785.21459 260.8
[M+Na-2H]- 747.17541 279.7
[M]+ 726.20019 263.3
[M]- 726.20129 263.3
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.