CID 3246960

Lmgl03010013

Structural Information

Molecular Formula
C53H102O6
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-33-18-15-12-9-6-3)49-58-52(55)46-43-40-37-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/i48D2,49D2,50D
InChIKey
YVHBSDKZPZMEEF-BXJPYAOGSA-N
Compound name
(1,1,2,3,3-pentadeuterio-2-dodecanoyloxy-3-nonadecanoyloxypropyl) nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

839.799 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.80628 303.9
[M+Na]+ 862.78822 305.1
[M-H]- 838.79172 289.3
[M+NH4]+ 857.83282 311.2
[M+K]+ 878.76216 316.6
[M+H-H2O]+ 822.79626 298.7
[M+HCOO]- 884.79720 304.8
[M+CH3COO]- 898.81285 310.3
[M+Na-2H]- 860.77367 282.3
[M]+ 839.79845 310.4
[M]- 839.79955 310.4
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.