CID 131751438

Lyciumoside iv

Structural Information

Molecular Formula
C38H64O16
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C)(CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/COC3C(C(C(C(O3)CO)O)O)O)C=C)CO)O)O)O
InChI
InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+
InChIKey
OEOWMDSFDQHCFJ-IDGBGVIZSA-N
Compound name
2-[4,5-dihydroxy-2-(hydroxymethyl)-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-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

776.41943 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.426706 262.8
[M+Na]+ 799.408648 262.2
[M-H]- 775.412154 258.8
[M+NH4]+ 794.453253 262.4
[M+K]+ 815.382588 258.0
[M+H-H2O]+ 759.416690 254.0
[M+HCOO]- 821.417631 263.8
[M+CH3COO]- 835.433281 289.2
[M+Na-2H]- 797.394096 290.1
[M]+ 776.41888142 265.6
[M]- 776.41997858 265.6
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.