CID 102515147

Delphinidin 3-o-[2""-o-(xylosyl)] glucoside

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,29-37H,6-7H2/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
InChIKey
QNRLZYPLEXODJX-AFAGGVQESA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 231.0
[M+Na]+ 619.12698 231.7
[M+NH4]+ 614.17158 231.0
[M+K]+ 635.10092 237.7
[M-H]- 595.13048 224.6
[M+Na-2H]- 617.11243 250.2
[M]+ 596.13721 229.0
[M]- 596.13831 229.0
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.