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

36
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 194.5
[M+Na]+ 363.28698 195.6
[M-H]- 339.29048 192.1
[M+NH4]+ 358.33158 208.0
[M+K]+ 379.26092 192.6
[M+H-H2O]+ 323.29502 187.1
[M+HCOO]- 385.29596 212.4
[M+CH3COO]- 399.31161 217.1
[M+Na-2H]- 361.27243 191.1
[M]+ 340.29721 203.1
[M]- 340.29831 203.1
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

patents stripe