CID 53478540

Dg(22:6(4z,7z,10z,13z,16z,19z)/24:1(15z)/0:0)

Structural Information

Molecular Formula
C49H82O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,47,50H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m0/s1
InChIKey
WCTQWPPQGLLAEV-UIMKPGLRSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

750.6162 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.62348 284.4
[M+Na]+ 773.60542 290.9
[M-H]- 749.60892 271.0
[M+NH4]+ 768.65002 288.3
[M+K]+ 789.57936 294.5
[M+H-H2O]+ 733.61346 283.5
[M+HCOO]- 795.61440 287.2
[M+CH3COO]- 809.63005 288.1
[M+Na-2H]- 771.59087 266.2
[M]+ 750.61565 282.6
[M]- 750.61675 282.6
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.