CID 6433893

Docosenoic acid

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCCCCCCCCCCCCC/C=C/C(=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/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+
InChIKey
ATNNLHXCRAAGJS-QZQOTICOSA-N
Compound name
(E)-docos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2422
Patents

338.31848 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.325756 195.6
[M+Na]+ 361.307698 196.1
[M-H]- 337.311204 191.5
[M+NH4]+ 356.352303 208.6
[M+K]+ 377.281638 191.0
[M+H-H2O]+ 321.315740 188.3
[M+HCOO]- 383.316681 212.4
[M+CH3COO]- 397.332331 214.9
[M+Na-2H]- 359.293146 192.4
[M]+ 338.31793142 201.8
[M]- 338.31902858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.