CID 9545161

Tg(16:0/20:4/22:3)[iso6]

Structural Information

Molecular Formula
C61H104O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,34,37,43,46,58H,4-15,18,21-24,29,31,33,35-36,38-42,44-45,47-57H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,37-34-,46-43-/t58-/m1/s1
InChIKey
AMXPLSDCGMRTKC-CLQHTKPMSA-N
Compound name
[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.78326 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.790536 322.8
[M+Na]+ 955.772478 329.1
[M-H]- 931.775984 308.5
[M+NH4]+ 950.817083 331.7
[M+K]+ 971.746418 337.4
[M+H-H2O]+ 915.780520 322.9
[M+HCOO]- 977.781461 321.5
[M+CH3COO]- 991.797111 321.8
[M+Na-2H]- 953.757926 301.8
[M]+ 932.78271142 323.9
[M]- 932.78380858 323.9
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.