CID 90657614

18:3-18:2-mgdg

Structural Information

Molecular Formula
C45H76O10
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=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/h5,7,11-14,17-20,38-39,42-46,49-51H,3-4,6,8-10,15-16,21-37H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
YNSRHGCGBFCDGK-ROUQBACDSA-N
Compound name
[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
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 282.2
[M+Na]+ 799.53302 285.3
[M-H]- 775.53652 275.2
[M+NH4]+ 794.57762 284.3
[M+K]+ 815.50696 286.7
[M+H-H2O]+ 759.54106 281.9
[M+HCOO]- 821.54200 290.1
[M+CH3COO]- 835.55765 286.5
[M+Na-2H]- 797.51847 262.0
[M]+ 776.54325 279.3
[M]- 776.54435 279.3
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

patents stripe