CID 23724730

Cyanidin 3-o-beta-d-glucoside 5-o-(6-coumaroyl-beta-d-glucoside)

Structural Information

Molecular Formula
C36H37O18
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
InChIKey
NHTJKRAGLGHCLR-AQAMAIGXSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.198 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.20528 257.8
[M+Na]+ 780.18722 264.4
[M-H]- 756.19072 255.5
[M+NH4]+ 775.23182 261.4
[M+K]+ 796.16116 258.7
[M+H-H2O]+ 740.19526 250.8
[M+HCOO]- 802.19620 262.7
[M+CH3COO]- 816.21185 266.1
[M+Na-2H]- 778.17267 284.2
[M]+ 757.19745 284.2
[M]- 757.19855 284.2
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.