CID 44256745

Cyanidin 3-(6''-caffeylglucoside)

Structural Information

Molecular Formula
C30H27O14
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24?,26-,27?,28?,30-/m1/s1
InChIKey
RTVUMLBJQCCROY-RYHKZSCWSA-O
Compound name
[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-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

611.1401 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.14738 229.8
[M+Na]+ 634.12932 231.9
[M+NH4]+ 629.17392 230.9
[M+K]+ 650.10326 236.2
[M-H]- 610.13282 224.8
[M+Na-2H]- 632.11477 249.1
[M]+ 611.13955 228.9
[M]- 611.14065 228.9
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.