CID 56936994

1-dodecanoyl-2-tridecanoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C50H90O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H90O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h16,19,22-23,25-26,47H,4-15,17-18,20-21,24,27-46H2,1-3H3/b19-16-,23-22-,26-25-/t47-/m1/s1
InChIKey
FCKUBCPFZUFWQO-VBRBCFJVSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.67377 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.68105 297.6
[M+Na]+ 809.66299 303.2
[M-H]- 785.66649 284.0
[M+NH4]+ 804.70759 305.3
[M+K]+ 825.63693 309.0
[M+H-H2O]+ 769.67103 298.4
[M+HCOO]- 831.67197 296.8
[M+CH3COO]- 845.68762 298.3
[M+Na-2H]- 807.64844 278.5
[M]+ 786.67322 298.4
[M]- 786.67432 298.4
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.