CID 131751440

Lyciumoside vii

Structural Information

Molecular Formula
C44H74O21
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC/C(=C/CC/C(=C\CC/C(=C/CCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)/C)/C)/C)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C44H74O21/c1-7-44(6,65-42-38(57)34(53)30(49)26(18-46)62-42)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-58-43-39(64-41-37(56)33(52)29(48)25(17-45)61-41)35(54)31(50)27(63-43)20-59-40-36(55)32(51)28(47)24(5)60-40/h7,11,14-15,24-43,45-57H,1,8-10,12-13,16-20H2,2-6H3/b21-11-,22-15+,23-14+
InChIKey
SXABFGWDVXEPQT-WMKUFMTOSA-N
Compound name
2-[[3,4-dihydroxy-6-[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

938.4722 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.47948 287.5
[M+Na]+ 961.46142 287.4
[M+NH4]+ 956.50602 287.8
[M+K]+ 977.43536 291.8
[M-H]- 937.46492 281.6
[M+Na-2H]- 959.44687 309.9
[M]+ 938.47165 286.4
[M]- 938.47275 286.4
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

patents stripe