CID 73416319

Chebi:176754

Structural Information

Molecular Formula
C21H40O5
SMILES
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI
InChI=1S/C21H40O5/c1-3-5-7-9-10-12-13-15-20(23)25-18-19(17-22)26-21(24)16-14-11-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1
InChIKey
XDYVDYBOLARYBO-IBGZPJMESA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.28757 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.294846 200.6
[M+Na]+ 395.276788 200.9
[M-H]- 371.280294 196.8
[M+NH4]+ 390.321393 205.2
[M+K]+ 411.250728 198.7
[M+H-H2O]+ 355.284830 193.1
[M+HCOO]- 417.285771 210.5
[M+CH3COO]- 431.301421 218.5
[M+Na-2H]- 393.262236 195.6
[M]+ 372.28702142 209.4
[M]- 372.28811858 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.