CID 102515296

Cyanidin 3-o-beta-d-(p-coumaroyl)-sambubioside

Structural Information

Molecular Formula
C35H34O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-36,38-41,43-46H,13-14H2/b8-3+/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
InChIKey
LODAXRLTBOQHOG-PKBSZGIOSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

726.1796 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.18688 257.5
[M+Na]+ 749.16882 261.9
[M-H]- 725.17232 255.4
[M+NH4]+ 744.21342 259.6
[M+K]+ 765.14276 256.2
[M+H-H2O]+ 709.17686 248.3
[M+HCOO]- 771.17780 261.0
[M+CH3COO]- 785.19345 264.5
[M+Na-2H]- 747.15427 280.7
[M]+ 726.17905 272.4
[M]- 726.18015 272.4
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.