CID 131751237

Licorice glycoside b

Structural Information

Molecular Formula
C35H36O15
SMILES
C1C(C(C(O1)OC2C(C(C(OC2OC3=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+
InChIKey
DBMYJNREMDOYPY-ACFHMISVSA-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-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 250.7
[M+Na]+ 719.19466 252.3
[M+NH4]+ 714.23926 251.5
[M+K]+ 735.16860 255.0
[M-H]- 695.19816 245.3
[M+Na-2H]- 717.18011 267.2
[M]+ 696.20489 249.8
[M]- 696.20599 249.8
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.