CID 84502

Methyl 3-oxoicosanoate

Structural Information

Molecular Formula
C21H40O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC
InChI
InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-2/h3-19H2,1-2H3
InChIKey
ZHYWEHNCZJJFQZ-UHFFFAOYSA-N
Compound name
methyl 3-oxoicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

340.29776 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.30504 191.7
[M+Na]+ 363.28698 198.2
[M+NH4]+ 358.33158 196.0
[M+K]+ 379.26092 190.8
[M-H]- 339.29048 189.2
[M+Na-2H]- 361.27243 190.6
[M]+ 340.29721 191.5
[M]- 340.29831 191.5
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.