CID 86289373

Cyanidin 3-o-(2-o-beta-d-glucuronosyl)-beta-d-glucoside(2-)

Structural Information

Molecular Formula
C27H28O17
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)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)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,30-37H,7H2,(H,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
InChIKey
HORADIRGGZKJIR-ZJNQYPEASA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1326 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13988 235.0
[M+Na]+ 647.12182 236.0
[M+NH4]+ 642.16642 235.4
[M+K]+ 663.09576 241.8
[M-H]- 623.12532 229.1
[M+Na-2H]- 645.10727 255.5
[M]+ 624.13205 233.5
[M]- 624.13315 233.5
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.