CID 56940473

1-nonadecanoyl-2-(8z,11z,14z-eicosatrienoyl)-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C64H116O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,31-32,37,40,61H,4-16,18-19,21-25,27-28,30,33-36,38-39,41-60H2,1-3H3/b20-17-,29-26-,32-31-,40-37-/t61-/m1/s1
InChIKey
DSHAFISNTUKEOZ-NOQYVTDNSA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-nonadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.8772 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.884476 336.6
[M+Na]+ 1003.866418 340.7
[M-H]- 979.869924 318.9
[M+NH4]+ 998.911023 344.7
[M+K]+ 1019.840358 351.6
[M+H-H2O]+ 963.874460 336.4
[M+HCOO]- 1025.875401 331.8
[M+CH3COO]- 1039.891051 331.8
[M+Na-2H]- 1001.851866 313.2
[M]+ 980.87665142 338.9
[M]- 980.87774858 338.9
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.