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 256.5
[M+Na]+ 733.17392 260.9
[M-H]- 709.17742 254.2
[M+NH4]+ 728.21852 258.5
[M+K]+ 749.14786 255.0
[M+H-H2O]+ 693.18196 246.6
[M+HCOO]- 755.18290 260.0
[M+CH3COO]- 769.19855 263.5
[M+Na-2H]- 731.15937 279.3
[M]+ 710.18415 271.8
[M]- 710.18525 271.8
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.