CID 9543950

Dg(21:0/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C46H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H80O5/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(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,44,47H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-43H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-/t44-/m0/s1
InChIKey
KBSCXRGTFNPRDR-AXLLRGSHSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.6006 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.60788 278.8
[M+Na]+ 735.58982 284.6
[M-H]- 711.59332 264.9
[M+NH4]+ 730.63442 282.1
[M+K]+ 751.56376 288.0
[M+H-H2O]+ 695.59786 278.1
[M+HCOO]- 757.59880 281.0
[M+CH3COO]- 771.61445 282.3
[M+Na-2H]- 733.57527 260.8
[M]+ 712.60005 277.3
[M]- 712.60115 277.3
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.