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]+ 303.216596 178.0
[M+Na]+ 325.198538 180.5
[M-H]- 301.202044 175.2
[M+NH4]+ 320.243143 192.2
[M+K]+ 341.172478 179.5
[M+H-H2O]+ 285.206580 171.5
[M+HCOO]- 347.207521 195.6
[M+CH3COO]- 361.223171 203.8
[M+Na-2H]- 323.183986 175.6
[M]+ 302.20877142 184.9
[M]- 302.20986858 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.