CID 9543883

Dg(20:3/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C44H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80O5/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/h12,14,18,20,24,26,42,45H,3-11,13,15-17,19,21-23,25,27-41H2,1-2H3/b14-12-,20-18-,26-24-/t42-/m0/s1
InChIKey
GDHGHQRYGRBKNC-ZZHBSGHCSA-N
Compound name
[(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.6006 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.60788 276.5
[M+Na]+ 711.58982 281.5
[M-H]- 687.59332 261.7
[M+NH4]+ 706.63442 279.2
[M+K]+ 727.56376 284.9
[M+H-H2O]+ 671.59786 275.9
[M+HCOO]- 733.59880 277.8
[M+CH3COO]- 747.61445 279.3
[M+Na-2H]- 709.57527 258.3
[M]+ 688.60005 275.4
[M]- 688.60115 275.4
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.