CID 361947

4-methyloctadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

298.28717 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 184.6
[M+Na]+ 321.27639 185.8
[M-H]- 297.27989 181.1
[M+NH4]+ 316.32099 199.2
[M+K]+ 337.25033 182.5
[M+H-H2O]+ 281.28443 177.9
[M+HCOO]- 343.28537 201.2
[M+CH3COO]- 357.30102 208.2
[M+Na-2H]- 319.26184 181.6
[M]+ 298.28662 189.8
[M]- 298.28772 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

No patent data available for this compound.