CID 146035604

16:0-19:2-16:0 tg-d5

Structural Information

Molecular Formula
C54H100O6
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h16,19,25-26,51H,4-15,17-18,20-24,27-50H2,1-3H3/b19-16-,26-25-/i49D2,50D2,51D
InChIKey
DBPNKCYOLKUROS-FBUVSNCISA-N
Compound name
[1,1,2,3,3-pentadeuterio-1,3-di(hexadecanoyloxy)propan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.7834 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.79068 302.6
[M+Na]+ 872.77262 304.9
[M-H]- 848.77612 289.3
[M+NH4]+ 867.81722 310.5
[M+K]+ 888.74656 315.9
[M+H-H2O]+ 832.78066 297.5
[M+HCOO]- 894.78160 304.9
[M+CH3COO]- 908.79725 310.6
[M+Na-2H]- 870.75807 281.8
[M]+ 849.78285 308.8
[M]- 849.78395 308.8
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.