CID 102515243

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

Structural Information

Molecular Formula
C35H34O16
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)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C35H34O16/c36-18-6-1-16(2-7-18)3-10-27(41)46-15-26-29(43)30(44)33(51-34-31(45)28(42)23(40)14-47-34)35(50-26)49-25-13-21-22(39)11-20(38)12-24(21)48-32(25)17-4-8-19(37)9-5-17/h1-13,23,26,28-31,33-37,39-40,42-45H,14-15H2/b10-3+/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
InChIKey
WJPBGKVVMVJPLW-GRTHOZRISA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-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

0
References

0
Patents

710.1847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.19198 256.3
[M+Na]+ 733.17392 257.7
[M+NH4]+ 728.21852 257.0
[M+K]+ 749.14786 262.8
[M-H]- 709.17742 251.3
[M+Na-2H]- 731.15937 277.0
[M]+ 710.18415 255.4
[M]- 710.18525 255.4
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.