CID 131751240

Licorice glycoside c2

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)C5CC(=O)C6=C(O5)C=C(C=C6)O)CO)O)O)O)O
InChI
InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+
InChIKey
GSIREHLZHMQJNR-QDEBKDIKSA-N
Compound name
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]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

0
Patents

726.216 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.22328 258.4
[M+Na]+ 749.20522 259.4
[M+NH4]+ 744.24982 258.8
[M+K]+ 765.17916 264.1
[M-H]- 725.20872 252.8
[M+Na-2H]- 747.19067 275.2
[M]+ 726.21545 257.1
[M]- 726.21655 257.1
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.