CID 5312928

2-oxo-docosanoic acid

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)C(=O)O
InChI
InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h2-20H2,1H3,(H,24,25)
InChIKey
NDYMYSCKMCQILW-UHFFFAOYSA-N
Compound name
2-oxodocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

354.3134 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 199.0
[M+Na]+ 377.30262 199.1
[M-H]- 353.30612 194.9
[M+NH4]+ 372.34722 211.1
[M+K]+ 393.27656 195.0
[M+H-H2O]+ 337.31066 191.6
[M+HCOO]- 399.31160 215.0
[M+CH3COO]- 413.32725 218.1
[M+Na-2H]- 375.28807 194.5
[M]+ 354.31285 206.0
[M]- 354.31395 206.0
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