CID 146171599

Tg 14:0-15:1-14:0-d5

Structural Information

Molecular Formula
C46H86O6
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C46H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43(41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2)42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3/h13,16,43H,4-12,14-15,17-42H2,1-3H3/b16-13-/i41D2,42D2,43D
InChIKey
DODQZOMAJARNKZ-AHFZQTAFSA-N
Compound name
[1,1,2,3,3-pentadeuterio-1,3-di(tetradecanoyloxy)propan-2-yl] (Z)-pentadec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.6738 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.68108 280.3
[M+Na]+ 762.66302 283.3
[M-H]- 738.66652 269.1
[M+NH4]+ 757.70762 288.0
[M+K]+ 778.63696 291.5
[M+H-H2O]+ 722.67106 275.8
[M+HCOO]- 784.67200 284.7
[M+CH3COO]- 798.68765 291.3
[M+Na-2H]- 760.64847 261.9
[M]+ 739.67325 286.0
[M]- 739.67435 286.0
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.