CID 84501

Methyl 3-oxooctadecanoate

Structural Information

Molecular Formula
C19H36O3
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)OC
InChI
InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19(21)22-2/h3-17H2,1-2H3
InChIKey
UKKQXJNTICLENY-UHFFFAOYSA-N
Compound name
methyl 3-oxooctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

312.26645 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.27373 185.5
[M+Na]+ 335.25567 187.5
[M-H]- 311.25917 183.5
[M+NH4]+ 330.30027 200.2
[M+K]+ 351.22961 185.0
[M+H-H2O]+ 295.26371 178.5
[M+HCOO]- 357.26465 204.1
[M+CH3COO]- 371.28030 211.2
[M+Na-2H]- 333.24112 183.1
[M]+ 312.26590 193.3
[M]- 312.26700 193.3
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.