CID 171120561

Mgmg(16:2(7z,10z)/0:0)

Structural Information

Molecular Formula
C25H44O9
SMILES
CCCCC/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C25H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h6-7,9-10,19-20,22-27,29-31H,2-5,8,11-18H2,1H3/b7-6-,10-9-/t19-,20-,22+,23+,24-,25-/m1/s1
InChIKey
JKTGDOGAVPBQDI-NQNUALNFSA-N
Compound name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z)-hexadeca-7,10-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.29852 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.30580 220.8
[M+Na]+ 511.28774 219.1
[M-H]- 487.29124 215.2
[M+NH4]+ 506.33234 216.1
[M+K]+ 527.26168 216.1
[M+H-H2O]+ 471.29578 212.9
[M+HCOO]- 533.29672 232.7
[M+CH3COO]- 547.31237 230.5
[M+Na-2H]- 509.27319 212.6
[M]+ 488.29797 224.6
[M]- 488.29907 224.6
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.