CID 171120040

Dgcc(20:5/16:0)

Structural Information

Molecular Formula
C46H80NO8
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(C(=O)O)OCC[N+](C)(C)C)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H79NO8/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(48)53-40-42(41-54-46(45(50)51)52-39-38-47(3,4)5)55-44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42,46H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/p+1/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-,46?/m1/s1
InChIKey
ZBAKXBNRRVIIJD-KXWADRIMSA-O
Compound name
2-[carboxy-[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.5884 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.59568 287.1
[M+Na]+ 797.57762 293.1
[M-H]- 773.58112 284.3
[M+NH4]+ 792.62222 298.1
[M+K]+ 813.55156 295.8
[M+H-H2O]+ 757.58566 281.9
[M+HCOO]- 819.58660 288.3
[M+CH3COO]- 833.60225 286.9
[M+Na-2H]- 795.56307 270.1
[M]+ 774.58785 285.8
[M]- 774.58895 285.8
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.