CID 25245206

Mgdg 18:1_16:3

Structural Information

Molecular Formula
C43H74O10
SMILES
CCCCCCCC/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/C43H74O10/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/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3/b8-6-,14-12-,18-17-,22-19-
InChIKey
ULEDCQDCQAHGFD-CSWOMGMFSA-N
Compound name
[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

750.5282 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.53548 281.2
[M+Na]+ 773.51742 280.9
[M+NH4]+ 768.56202 279.3
[M+K]+ 789.49136 281.5
[M-H]- 749.52092 271.7
[M+Na-2H]- 771.50287 279.3
[M]+ 750.52765 278.5
[M]- 750.52875 278.5
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.