CID 131751441

Lyciumoside ix

Structural Information

Molecular Formula
C35H56O15
SMILES
C/C(=C/CC/C(=C/CCC(C)(C=C)OC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O)/C)/CC/C=C(\C)/COC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+
InChIKey
YBNJPPHBFMDKTB-AFAFYZGOSA-N
Compound name
3-oxo-3-[[3,4,5-trihydroxy-6-[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-1,6,10,14-tetraen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

716.36194 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.36922 250.8
[M+Na]+ 739.35116 251.9
[M+NH4]+ 734.39576 254.9
[M+K]+ 755.32510 252.5
[M-H]- 715.35466 244.5
[M+Na-2H]- 737.33661 269.9
[M]+ 716.36139 249.5
[M]- 716.36249 249.5
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.