CID 5282601

16-methyloctadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

754
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

literature stripe

Patent stripe

patents stripe