CID 101938903

Licorice glycoside a

Structural Information

Molecular Formula
C36H38O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=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+/t28-,30-,31+,32-,33+,34-,35+,36-/m1/s1
InChIKey
BYQKEKUAWGGZTQ-PMIHXJGWSA-N
Compound name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-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
2
Annotation Hits

0
References

5
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 253.6
[M+Na]+ 749.20522 258.5
[M-H]- 725.20872 253.8
[M+NH4]+ 744.24982 256.0
[M+K]+ 765.17916 253.4
[M+H-H2O]+ 709.21326 240.2
[M+HCOO]- 771.21420 257.4
[M+CH3COO]- 785.22985 261.0
[M+Na-2H]- 747.19067 273.6
[M]+ 726.21545 266.4
[M]- 726.21655 266.4
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

patents stripe