CID 9546059

Tg(20:4/21:0/21:0)[iso3]

Structural Information

Molecular Formula
C65H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,36,39,45,48,62H,4-17,19-20,22-26,28-29,31-35,37-38,40-44,46-47,49-61H2,1-3H3/b21-18-,30-27-,39-36-,48-45-/t62-/m1/s1
InChIKey
PYEBZXRJNOXFPB-UDCVZGMISA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.8928 Da
Monoisotopic Mass

26.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.90008 339.4
[M+Na]+ 1017.8820 343.3
[M-H]- 993.88552 321.2
[M+NH4]+ 1012.9266 347.4
[M+K]+ 1033.8560 354.6
[M+H-H2O]+ 977.89006 339.1
[M+HCOO]- 1039.8910 334.2
[M+CH3COO]- 1053.9067 334.1
[M+Na-2H]- 1015.8675 315.6
[M]+ 994.89225 341.8
[M]- 994.89335 341.8
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.