CID 9543892

Dg(20:4/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C44H78O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42,45H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t42-/m0/s1
InChIKey
LLAOPWVLXLFYLN-ULTUKESHSA-N
Compound name
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.5849 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.59218 274.4
[M+Na]+ 709.57412 280.0
[M-H]- 685.57762 260.5
[M+NH4]+ 704.61872 277.5
[M+K]+ 725.54806 283.0
[M+H-H2O]+ 669.58216 273.9
[M+HCOO]- 731.58310 276.6
[M+CH3COO]- 745.59875 278.1
[M+Na-2H]- 707.55957 256.7
[M]+ 686.58435 273.1
[M]- 686.58545 273.1
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.