CID 171120057

Dgts(16:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C44H80NO7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H79NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40-41H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/p+1/b10-8-,16-14-,21-20-/t40-,41?/m0/s1
InChIKey
YJUCYZBRSRBFIR-MMQMFLMOSA-O
Compound name
[1-carboxy-3-[(2S)-3-hexadecanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.5935 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.60078 282.4
[M+Na]+ 757.58272 288.1
[M-H]- 733.58622 278.1
[M+NH4]+ 752.62732 292.1
[M+K]+ 773.55666 291.0
[M+H-H2O]+ 717.59076 277.2
[M+HCOO]- 779.59170 282.9
[M+CH3COO]- 793.60735 282.7
[M+Na-2H]- 755.56817 265.6
[M]+ 734.59295 281.0
[M]- 734.59405 281.0
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.