CID 162870929

[(e,2s)-2-hydroxy-4-oxononadec-5-enyl] acetate

Structural Information

Molecular Formula
C21H38O4
SMILES
CCCCCCCCCCCCC/C=C/C(=O)C[C@@H](COC(=O)C)O
InChI
InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+/t21-/m0/s1
InChIKey
DSLYZXQQSWFUHY-ANUWBXLYSA-N
Compound name
[(E,2S)-2-hydroxy-4-oxononadec-5-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.277 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.28428 196.4
[M+Na]+ 377.26622 197.2
[M-H]- 353.26972 192.7
[M+NH4]+ 372.31082 208.5
[M+K]+ 393.24016 193.8
[M+H-H2O]+ 337.27426 189.3
[M+HCOO]- 399.27520 212.3
[M+CH3COO]- 413.29085 215.8
[M+Na-2H]- 375.25167 191.4
[M]+ 354.27645 203.0
[M]- 354.27755 203.0
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.