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
2
Annotation Hits

0
References

4
Patents

657.63196 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.63924 264.6
[M+Na]+ 680.62118 266.3
[M-H]- 656.62468 251.0
[M+NH4]+ 675.66578 267.0
[M+K]+ 696.59512 272.9
[M+H-H2O]+ 640.62922 258.6
[M+HCOO]- 702.63016 269.9
[M+CH3COO]- 716.64581 276.2
[M+Na-2H]- 678.60663 246.1
[M]+ 657.63141 268.6
[M]- 657.63251 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.