CID 5282771

Cetoleic acid

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-
InChIKey
KJDZDTDNIULJBE-QXMHVHEDSA-N
Compound name
(Z)-docos-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

5160
Patents

338.31848 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.32576 195.6
[M+Na]+ 361.30770 196.1
[M-H]- 337.31120 191.5
[M+NH4]+ 356.35230 208.6
[M+K]+ 377.28164 191.0
[M+H-H2O]+ 321.31574 188.3
[M+HCOO]- 383.31668 212.4
[M+CH3COO]- 397.33233 214.9
[M+Na-2H]- 359.29315 192.4
[M]+ 338.31793 201.8
[M]- 338.31903 201.8
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