CID 56939464

1-(9z-pentadecenoyl)-2-heneicosanoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C61H110O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27,31,33,58H,4-15,17,20,22-24,26,28-30,32,34-57H2,1-3H3/b19-16-,21-18-,27-25-,33-31-/t58-/m1/s1
InChIKey
NBKWTDAQVVCECS-KLXITDHOSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

938.83026 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.83754 328.2
[M+Na]+ 961.81948 332.7
[M-H]- 937.82298 311.5
[M+NH4]+ 956.86408 336.3
[M+K]+ 977.79342 342.5
[M+H-H2O]+ 921.82752 328.2
[M+HCOO]- 983.82846 324.4
[M+CH3COO]- 997.84411 324.7
[M+Na-2H]- 959.80493 305.8
[M]+ 938.82971 330.1
[M]- 938.83081 330.1
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.