CID 448271

(2s)-2-(butyryloxy)-3-hydroxypropyl nonanoate

Structural Information

Molecular Formula
C16H30O5
SMILES
CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC
InChI
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1
InChIKey
JCEXPOMAGTUEEX-AWEZNQCLSA-N
Compound name
[(2S)-2-butanoyloxy-3-hydroxypropyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.20932 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21660 178.0
[M+Na]+ 325.19854 180.5
[M-H]- 301.20204 175.2
[M+NH4]+ 320.24314 192.2
[M+K]+ 341.17248 179.5
[M+H-H2O]+ 285.20658 171.5
[M+HCOO]- 347.20752 195.6
[M+CH3COO]- 361.22317 203.8
[M+Na-2H]- 323.18399 175.6
[M]+ 302.20877 184.9
[M]- 302.20987 184.9
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.