CID 51136469

3'',4''-di-o-p-coumaroylafzelin

Structural Information

Molecular Formula
C39H32O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)34(48)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+/t20-,34+,35-,38-,39-/m0/s1
InChIKey
RMHWAEFAOBGGBH-GLRBGJJXSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.1792 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.18648 258.2
[M+Na]+ 747.16842 265.2
[M-H]- 723.17192 258.9
[M+NH4]+ 742.21302 261.7
[M+K]+ 763.14236 255.0
[M+H-H2O]+ 707.17646 244.7
[M+HCOO]- 769.17740 263.1
[M+CH3COO]- 783.19305 266.5
[M+Na-2H]- 745.15387 280.5
[M]+ 724.17865 280.9
[M]- 724.17975 280.9
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.