CID 101938904

Licorice glycoside b

Structural Information

Molecular Formula
C35H36O15
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C/C(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(COC(=O)/C=C/C5=CC=C(C=C5)O)O
InChI
InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34+,35-/m1/s1
InChIKey
DBMYJNREMDOYPY-XMCJHVAISA-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-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

696.20544 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.21272 248.8
[M+Na]+ 719.19466 253.7
[M-H]- 695.19816 248.7
[M+NH4]+ 714.23926 251.1
[M+K]+ 735.16860 249.2
[M+H-H2O]+ 679.20270 234.9
[M+HCOO]- 741.20364 252.7
[M+CH3COO]- 755.21929 256.3
[M+Na-2H]- 717.18011 268.4
[M]+ 696.20489 261.9
[M]- 696.20599 261.9
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