CID 90658670

18:3-16:2-mgdg

Structural Information

Molecular Formula
C43H72O10
SMILES
CCCCC/C=C\C/C=C\CCCCCC(=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/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/h5,7,11-14,17-19,22,36-37,40-44,47-49H,3-4,6,8-10,15-16,20-21,23-35H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
WSMYBUVBFWDMEC-SBPCIGHSSA-N
Compound name
[(2S)-2-[(7Z,10Z)-hexadeca-7,10-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
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 275.8
[M+Na]+ 771.50182 279.2
[M-H]- 747.50532 269.5
[M+NH4]+ 766.54642 277.9
[M+K]+ 787.47576 279.8
[M+H-H2O]+ 731.50986 275.7
[M+HCOO]- 793.51080 284.5
[M+CH3COO]- 807.52645 281.2
[M+Na-2H]- 769.48727 256.4
[M]+ 748.51205 272.7
[M]- 748.51315 272.7
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

patents stripe