CID 131754175

Tg(15:0/16:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C56H98O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34,53H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,35-52H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,34-32-/t53-/m0/s1
InChIKey
QBWWHOKPBJFJMT-YXUBROBDSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

866.7363 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.74358 317.6
[M+Na]+ 889.72552 318.4
[M+NH4]+ 884.77012 319.7
[M+K]+ 905.69946 321.8
[M-H]- 865.72902 302.3
[M+Na-2H]- 887.71097 312.7
[M]+ 866.73575 314.7
[M]- 866.73685 314.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.