CID 9543978

Lmgl02010313

Structural Information

Molecular Formula
C41H80O5
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-39(42)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/i37D2,38D2,39D
InChIKey
VSZCJVIEISRCQF-PSNKSDIQSA-N
Compound name
(1,1,2,3,3-pentadeuterio-2-hydroxy-3-nonadecanoyloxypropyl) nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.63196 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.639236 264.6
[M+Na]+ 680.621178 266.3
[M-H]- 656.624684 251.0
[M+NH4]+ 675.665783 267.0
[M+K]+ 696.595118 272.9
[M+H-H2O]+ 640.629220 258.6
[M+HCOO]- 702.630161 269.9
[M+CH3COO]- 716.645811 276.2
[M+Na-2H]- 678.606626 246.1
[M]+ 657.63141142 268.6
[M]- 657.63250858 268.6
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.