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 257.3
[M+Na]+ 753.16372 261.9
[M-H]- 729.16722 255.4
[M+NH4]+ 748.20832 259.6
[M+K]+ 769.13766 256.5
[M+H-H2O]+ 713.17176 249.0
[M+HCOO]- 775.17270 261.0
[M+CH3COO]- 789.18835 264.5
[M+Na-2H]- 751.14917 281.0
[M]+ 730.17395 271.8
[M]- 730.17505 271.8
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.