CID 146035633

18:1-17:1-18:1 tg-d5

Structural Information

Molecular Formula
C56H102O6
SMILES
[2H]C(OC(=O)CCCCCCC/C=C\CCCCCCCC)(C(OC(=O)CCCCCCCC/C=C\CCCCCC)(C(OC(=O)CCCCCCC/C=C\CCCCCCCC)([2H])[2H])[2H])[2H]
InChI
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-53(62-56(59)50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h21,24-26,28-29,53H,4-20,22-23,27,30-52H2,1-3H3/b24-21-,28-25-,29-26-/i51D2,52D2,53D
InChIKey
MOYCRTIGLGCJHW-CRHZRDJVSA-N
Compound name
[1,1,2,3,3-pentadeuterio-2-[(Z)-heptadec-10-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.799 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.80628 306.5
[M+Na]+ 898.78822 309.1
[M-H]- 874.79172 293.3
[M+NH4]+ 893.83282 314.7
[M+K]+ 914.76216 320.4
[M+H-H2O]+ 858.79626 301.2
[M+HCOO]- 920.79720 308.9
[M+CH3COO]- 934.81285 314.4
[M+Na-2H]- 896.77367 285.4
[M]+ 875.79845 312.7
[M]- 875.79955 312.7
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.