CID 101938905

Licorice glycoside c2

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@H]5CC(=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+/t25-,28-,30-,31+,32-,33+,34-,35+,36-/m1/s1
InChIKey
GSIREHLZHMQJNR-VIJFNTAESA-N
Compound name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-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
2
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 258.3
[M+Na]+ 749.20522 262.4
[M-H]- 725.20872 256.9
[M+NH4]+ 744.24982 260.3
[M+K]+ 765.17916 259.4
[M+H-H2O]+ 709.21326 247.9
[M+HCOO]- 771.21420 261.7
[M+CH3COO]- 785.22985 265.1
[M+Na-2H]- 747.19067 277.9
[M]+ 726.21545 270.0
[M]- 726.21655 270.0
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.