CID 42607382

Lmgl03012614

Structural Information

Molecular Formula
C50H94O6
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-33-30-27-23-20-17-14-11-8-5-2)46-55-49(52)43-40-37-34-31-28-24-21-18-15-12-9-6-3/h22,25,47H,4-21,23-24,26-46H2,1-3H3/b25-22-/i45D2,46D2,47D
InChIKey
ZURCUFHSCCLXMJ-HPIRUJEDSA-N
Compound name
[1,1,2,3,3-pentadeuterio-1,3-di(pentadecanoyloxy)propan-2-yl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.73645 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.74373 292.7
[M+Na]+ 818.72567 295.0
[M-H]- 794.72917 280.0
[M+NH4]+ 813.77027 300.3
[M+K]+ 834.69961 304.8
[M+H-H2O]+ 778.73371 287.8
[M+HCOO]- 840.73465 295.6
[M+CH3COO]- 854.75030 301.6
[M+Na-2H]- 816.71112 272.7
[M]+ 795.73590 298.7
[M]- 795.73700 298.7
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.