CID 5282673

2,4-dimethyl-2-eicosenoic acid

Structural Information

Molecular Formula
C22H42O2
SMILES
CCCCCCCCCCCCCCCCC(C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h19-20H,4-18H2,1-3H3,(H,23,24)/b21-19+
InChIKey
LHBAARNMEIXEDK-XUTLUUPISA-N
Compound name
(E)-2,4-dimethylicos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

338.31848 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.325756 197.0
[M+Na]+ 361.307698 197.1
[M-H]- 337.311204 193.1
[M+NH4]+ 356.352303 209.9
[M+K]+ 377.281638 192.9
[M+H-H2O]+ 321.315740 190.0
[M+HCOO]- 383.316681 211.8
[M+CH3COO]- 397.332331 216.4
[M+Na-2H]- 359.293146 191.2
[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

literature stripe

Patent stripe

patents stripe