CID 9543953

Dg(22:1/22:4/0:0)[iso2]

Structural Information

Molecular Formula
C47H82O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,30,32,45,48H,3-11,13,15-16,21-23,25,27-29,31,33-44H2,1-2H3/b14-12-,19-17-,20-18-,26-24-,32-30-/t45-/m0/s1
InChIKey
BURCQDGCWPFHHR-MITNHONLSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

726.6162 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.62348 281.9
[M+Na]+ 749.60542 287.6
[M-H]- 725.60892 267.7
[M+NH4]+ 744.65002 285.3
[M+K]+ 765.57936 291.4
[M+H-H2O]+ 709.61346 281.1
[M+HCOO]- 771.61440 283.8
[M+CH3COO]- 785.63005 285.0
[M+Na-2H]- 747.59087 263.6
[M]+ 726.61565 280.5
[M]- 726.61675 280.5
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.