CID 9543944

Dg(21:0/22:4/0:0)[iso2]

Structural Information

Molecular Formula
C46H82O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H82O5/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/h11,13,17,19,23,25,29,31,44,47H,3-10,12,14-16,18,20-22,24,26-28,30,32-43H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t44-/m0/s1
InChIKey
DHKKTSJTVZCIKC-OIGUOTQVSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.6162 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.62348 280.8
[M+Na]+ 737.60542 286.0
[M-H]- 713.60892 266.1
[M+NH4]+ 732.65002 283.8
[M+K]+ 753.57936 289.9
[M+H-H2O]+ 697.61346 280.1
[M+HCOO]- 759.61440 282.2
[M+CH3COO]- 773.63005 283.5
[M+Na-2H]- 735.59087 262.3
[M]+ 714.61565 279.5
[M]- 714.61675 279.5
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.