CID 11388006

Peonidin 3-(6''-caffeoyl-glucoside)

Structural Information

Molecular Formula
C31H29O14
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t25-,27-,28+,29-,31-/m1/s1
InChIKey
HAJIFDLIYRCSKS-GVFKUQRYSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-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

625.1557 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.16298 233.7
[M+Na]+ 648.14492 235.8
[M+NH4]+ 643.18952 234.7
[M+K]+ 664.11886 239.9
[M-H]- 624.14842 228.7
[M+Na-2H]- 646.13037 253.0
[M]+ 625.15515 232.8
[M]- 625.15625 232.8
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.