CID 23724736

Cyanidin 3-glucoside 5-caffeoylglucoside

Structural Information

Molecular Formula
C36H37O19
SMILES
C1=CC(=C(C=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)O
InChI
InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
InChIKey
DBWNTBWELCRVQD-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-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.19293 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.20021 258.9
[M+Na]+ 796.18215 265.5
[M-H]- 772.18565 256.8
[M+NH4]+ 791.22675 262.5
[M+K]+ 812.15609 259.9
[M+H-H2O]+ 756.19019 252.6
[M+HCOO]- 818.19113 263.8
[M+CH3COO]- 832.20678 267.2
[M+Na-2H]- 794.16760 285.7
[M]+ 773.19238 284.7
[M]- 773.19348 284.7
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.