CID 9543931

Dg(21:0/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C46H84O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H84O5/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/h11,13,17,19,23,25,44,47H,3-10,12,14-16,18,20-22,24,26-43H2,1-2H3/b13-11-,19-17-,25-23-/t44-/m0/s1
InChIKey
ACSORRJVJPUWNS-WTWZDBLCSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.6319 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.63918 282.9
[M+Na]+ 739.62112 287.6
[M-H]- 715.62462 267.4
[M+NH4]+ 734.66572 285.6
[M+K]+ 755.59506 291.8
[M+H-H2O]+ 699.62916 282.1
[M+HCOO]- 761.63010 283.5
[M+CH3COO]- 775.64575 284.6
[M+Na-2H]- 737.60657 263.9
[M]+ 716.63135 281.8
[M]- 716.63245 281.8
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.