CID 91820296

18:2-18:3-mgdg

Structural Information

Molecular Formula
C45H76O10
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC
InChI
InChI=1S/C45H76O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18+/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
DRLQFBRXASRGDP-BUBQRNSCSA-N
Compound name
[(2S)-2-[(9E,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

776.5438 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.55108 285.6
[M+Na]+ 799.53302 285.5
[M+NH4]+ 794.57762 283.5
[M+K]+ 815.50696 286.3
[M-H]- 775.53652 276.2
[M+Na-2H]- 797.51847 283.4
[M]+ 776.54325 283.0
[M]- 776.54435 283.0
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.