CID 5312925

3-oxo-heneicosanoic acid

Structural Information

Molecular Formula
C21H40O3
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24/h2-19H2,1H3,(H,23,24)
InChIKey
HIOTZLCGSPKFPF-UHFFFAOYSA-N
Compound name
3-oxohenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.29776 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.30504 194.5
[M+Na]+ 363.28698 195.1
[M-H]- 339.29048 190.7
[M+NH4]+ 358.33158 207.3
[M+K]+ 379.26092 191.2
[M+H-H2O]+ 323.29502 187.4
[M+HCOO]- 385.29596 211.0
[M+CH3COO]- 399.31161 215.2
[M+Na-2H]- 361.27243 190.6
[M]+ 340.29721 201.2
[M]- 340.29831 201.2
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.