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]+ 727.208016 254.4
[M+Na]+ 749.189958 257.3
[M-H]- 725.193464 250.0
[M+NH4]+ 744.234563 255.7
[M+K]+ 765.163898 255.4
[M+H-H2O]+ 709.198000 250.4
[M+HCOO]- 771.198941 257.2
[M+CH3COO]- 785.214591 260.8
[M+Na-2H]- 747.175406 279.7
[M]+ 726.20019142 263.3
[M]- 726.20128858 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.