CID 5312923

2-oxohenicosanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

340.29776 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.305036 194.5
[M+Na]+ 363.286978 195.1
[M-H]- 339.290484 190.7
[M+NH4]+ 358.331583 207.3
[M+K]+ 379.260918 191.2
[M+H-H2O]+ 323.295020 187.4
[M+HCOO]- 385.295961 211.0
[M+CH3COO]- 399.311611 215.2
[M+Na-2H]- 361.272426 190.6
[M]+ 340.29721142 201.2
[M]- 340.29830858 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

literature stripe

Patent stripe

patents stripe