CID 131751238

Licorice glycoside a

Structural Information

Molecular Formula
C36H38O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=CC=C(C=C4)/C=C/C(=O)C5=C(C=C(C=C5)O)O)CO)O)O)O)O
InChI
InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+
InChIKey
BYQKEKUAWGGZTQ-QZRCSFIOSA-N
Compound name
[5-[2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

726.216 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.22328 255.7
[M+Na]+ 749.20522 257.4
[M+NH4]+ 744.24982 256.6
[M+K]+ 765.17916 260.2
[M-H]- 725.20872 250.5
[M+Na-2H]- 747.19067 272.8
[M]+ 726.21545 255.0
[M]- 726.21655 255.0
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

patents stripe