CID 23265178

2''-o-coumaroyljuglanin

Structural Information

Molecular Formula
C29H24O12
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O
InChI
InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
InChIKey
FMIKFIFUIPULCE-QRJDQECMSA-N
Compound name
[(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1268 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.13408 227.4
[M+Na]+ 587.11602 231.9
[M-H]- 563.11952 236.0
[M+NH4]+ 582.16062 226.7
[M+K]+ 603.08996 232.2
[M+H-H2O]+ 547.12406 217.8
[M+HCOO]- 609.12500 236.3
[M+CH3COO]- 623.14065 245.3
[M+Na-2H]- 585.10147 223.5
[M]+ 564.12625 232.0
[M]- 564.12735 232.0
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.