CID 25244323

Mgdg 18:2_16:3

Structural Information

Molecular Formula
C43H72O10
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H72O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,22,36-37,40-44,47-49H,3-5,7,9-10,15-16,20-21,23-35H2,1-2H3/b8-6-,13-11-,14-12-,18-17-,22-19-
InChIKey
DVRKGRMGQJLNPC-BAYANWAKSA-N
Compound name
[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

748.5126 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.51988 279.2
[M+Na]+ 771.50182 279.3
[M+NH4]+ 766.54642 277.2
[M+K]+ 787.47576 279.7
[M-H]- 747.50532 270.4
[M+Na-2H]- 769.48727 277.7
[M]+ 748.51205 276.7
[M]- 748.51315 276.7
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.