CID 112167

2-ethylheptadecanoic acid

Structural Information

Molecular Formula
C19H38O2
SMILES
CCCCCCCCCCCCCCCC(CC)C(=O)O
InChI
InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(4-2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKey
GLPAVTPSAJIFMB-UHFFFAOYSA-N
Compound name
2-ethylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

298.28717 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.294446 184.6
[M+Na]+ 321.276388 185.8
[M-H]- 297.279894 181.1
[M+NH4]+ 316.320993 199.2
[M+K]+ 337.250328 182.5
[M+H-H2O]+ 281.284430 177.9
[M+HCOO]- 343.285371 201.2
[M+CH3COO]- 357.301021 208.2
[M+Na-2H]- 319.261836 181.6
[M]+ 298.28662142 189.8
[M]- 298.28771858 189.8
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