CID 146035610

18:1-19:2-18:1 tg-d5

Structural Information

Molecular Formula
C58H104O6
SMILES
[2H]C(OC(=O)CCCCCCC/C=C\CCCCCCCC)(C(OC(=O)CCCCCCCC/C=C\C/C=C\CCCCC)(C(OC(=O)CCCCCCC/C=C\CCCCCCCC)([2H])[2H])[2H])[2H]
InChI
InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16,19,25-30,55H,4-15,17-18,20-24,31-54H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/i53D2,54D2,55D
InChIKey
FUKSJCTYXSLZPJ-IVSGDUDLSA-N
Compound name
[1,1,2,3,3-pentadeuterio-1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.8147 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.82198 310.4
[M+Na]+ 924.80392 313.2
[M-H]- 900.80742 297.2
[M+NH4]+ 919.84852 318.9
[M+K]+ 940.77786 324.9
[M+H-H2O]+ 884.81196 305.0
[M+HCOO]- 946.81290 312.9
[M+CH3COO]- 960.82855 318.3
[M+Na-2H]- 922.78937 289.1
[M]+ 901.81415 316.6
[M]- 901.81525 316.6
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.