CID 139597596

Ligustaloside a

Structural Information

Molecular Formula
C25H32O14
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)CC=O)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O
InChI
InChI=1S/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-3,6,8,11,13-14,18,20-22,24-25,27-29,31-33H,4-5,7,9-10H2,1H3/t13-,14+,18?,20-,21?,22+,24+,25+/m1/s1
InChIKey
WDYYXHRRDDQKPP-LLBTZWESSA-N
Compound name
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1792 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.186476 223.0
[M+Na]+ 579.168418 223.2
[M-H]- 555.171924 225.4
[M+NH4]+ 574.213023 220.0
[M+K]+ 595.142358 226.4
[M+H-H2O]+ 539.176460 213.1
[M+HCOO]- 601.177401 227.3
[M+CH3COO]- 615.193051 245.0
[M+Na-2H]- 577.153866 251.1
[M]+ 556.17865142 227.4
[M]- 556.17974858 227.4
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

No patent data available for this compound.