CID 52940145

22-oxodocosanoate

Structural Information

Molecular Formula
C22H42O3
SMILES
C(CCCCCCCCCCC(=O)O)CCCCCCCCCC=O
InChI
InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)
InChIKey
PYBWSGBQPKXKOQ-UHFFFAOYSA-N
Compound name
22-oxodocosanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

66
Patents

354.3134 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 198.0
[M+Na]+ 377.30262 198.4
[M-H]- 353.30612 193.8
[M+NH4]+ 372.34722 210.2
[M+K]+ 393.27656 193.8
[M+H-H2O]+ 337.31066 190.5
[M+HCOO]- 399.31160 215.1
[M+CH3COO]- 413.32725 217.4
[M+Na-2H]- 375.28807 194.9
[M]+ 354.31285 205.8
[M]- 354.31395 205.8
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