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 248.6
[M+Na]+ 739.35116 247.8
[M-H]- 715.35466 246.3
[M+NH4]+ 734.39576 248.5
[M+K]+ 755.32510 241.5
[M+H-H2O]+ 699.35920 236.3
[M+HCOO]- 761.36014 250.2
[M+CH3COO]- 775.37579 275.1
[M+Na-2H]- 737.33661 274.3
[M]+ 716.36139 254.3
[M]- 716.36249 254.3
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.