CID 5282628

4,14-dimethyl-heptadecanoic acid

Structural Information

Molecular Formula
C19H38O2
SMILES
CCCC(C)CCCCCCCCCC(C)CCC(=O)O
InChI
InChI=1S/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)
InChIKey
QZEMXPHXFNUFBC-UHFFFAOYSA-N
Compound name
4,14-dimethylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

298.28717 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 185.0
[M+Na]+ 321.27639 186.1
[M-H]- 297.27989 181.7
[M+NH4]+ 316.32099 199.6
[M+K]+ 337.25033 183.2
[M+H-H2O]+ 281.28443 178.5
[M+HCOO]- 343.28537 200.7
[M+CH3COO]- 357.30102 209.1
[M+Na-2H]- 319.26184 180.8
[M]+ 298.28662 189.6
[M]- 298.28772 189.6
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