CID 171120059

Dgts(16:0/20:4(5z,8z,11z,14z)

Structural Information

Molecular Formula
C46H82NO7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-45(49)54-42(40-52-39-38-43(46(50)51)47(3,4)5)41-53-44(48)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42-43H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-,43?/m0/s1
InChIKey
XRNDFWBGOUOGLH-KRIODCRSSA-O
Compound name
[1-carboxy-3-[(2S)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.60913 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.61641 286.6
[M+Na]+ 783.59835 292.5
[M-H]- 759.60185 282.3
[M+NH4]+ 778.64295 296.5
[M+K]+ 799.57229 295.8
[M+H-H2O]+ 743.60639 281.2
[M+HCOO]- 805.60733 287.1
[M+CH3COO]- 819.62298 286.7
[M+Na-2H]- 781.58380 269.5
[M]+ 760.60858 285.0
[M]- 760.60968 285.0
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.