CID 9546322

Tg(20:3/21:0/22:5)[iso6]

Structural Information

Molecular Formula
C66H112O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,33,36-37,40-41,44,63H,4-6,8-9,11-15,17,20,22-24,26,29,31-32,34-35,38-39,42-43,45-62H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,36-33-,40-37-,44-41-/t63-/m1/s1
InChIKey
NMYWHKDFLODZOW-QWNVEWFVSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.8459 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.8532 334.8
[M+Na]+ 1023.8351 340.9
[M-H]- 999.83862 319.6
[M+NH4]+ 1018.8797 344.0
[M+K]+ 1039.8091 350.8
[M+H-H2O]+ 983.84316 334.6
[M+HCOO]- 1045.8441 332.6
[M+CH3COO]- 1059.8598 332.9
[M+Na-2H]- 1021.8206 312.7
[M]+ 1000.8454 336.5
[M]- 1000.8464 336.5
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.