CID 9543955

Dg(21:0/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C46H78O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H78O5/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/h5,7,11,13,17,19,23,25,29,31,35,37,44,47H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-43H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t44-/m0/s1
InChIKey
VREQAGVCMZGINR-QEBBUIBDSA-N
Compound name
[(2S)-1-henicosanoyloxy-3-hydroxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.5849 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.59218 276.8
[M+Na]+ 733.57412 283.3
[M-H]- 709.57762 263.8
[M+NH4]+ 728.61872 280.5
[M+K]+ 749.54806 286.2
[M+H-H2O]+ 693.58216 276.2
[M+HCOO]- 755.58310 280.0
[M+CH3COO]- 769.59875 281.2
[M+Na-2H]- 731.55957 259.4
[M]+ 710.58435 275.1
[M]- 710.58545 275.1
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.