CID 90658678

18:1-16:1-mgdg

Structural Information

Molecular Formula
C43H78O10
SMILES
CCCCCCCC/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)CCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H78O10/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/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
RVTDOBUXLKASID-NVMFGSTBSA-N
Compound name
[(2S)-2-[(Z)-hexadec-7-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-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

0
Patents

754.5595 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.566776 282.7
[M+Na]+ 777.548718 284.3
[M-H]- 753.552224 273.9
[M+NH4]+ 772.593323 283.8
[M+K]+ 793.522658 286.3
[M+H-H2O]+ 737.556760 282.4
[M+HCOO]- 799.557701 288.7
[M+CH3COO]- 813.573351 284.0
[M+Na-2H]- 775.534166 261.6
[M]+ 754.55895142 280.2
[M]- 754.56004858 280.2
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.