CID 5312930

3-oxodocosanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

354.3134 Da
Monoisotopic Mass

9.1
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

No literature data available for this compound.

Patent stripe

patents stripe