CID 90659011

Cyanidin 3-o-glucoside-7-o-(6-o-(p-hydroxybenzoyl)-glucoside)

Structural Information

Molecular Formula
C34H34O18
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C34H34O18/c35-11-23-25(40)27(42)30(45)34(51-23)50-22-10-17-19(38)8-16(9-21(17)49-31(22)14-3-6-18(37)20(39)7-14)48-33-29(44)28(43)26(41)24(52-33)12-47-32(46)13-1-4-15(36)5-2-13/h1-10,23-30,33-37,39-45H,11-12H2/t23-,24-,25-,26-,27+,28+,29-,30-,33-,34-/m1/s1
InChIKey
DHIZMAYZXXFYCW-POBDBQMVSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

730.1745 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.18178 256.7
[M+Na]+ 753.16372 258.2
[M+NH4]+ 748.20832 257.7
[M+K]+ 769.13766 263.8
[M-H]- 729.16722 252.0
[M+Na-2H]- 751.14917 278.3
[M]+ 730.17395 256.0
[M]- 730.17505 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.