CID 5282625

2,14-dimethyl-hexadecanoic acid

Structural Information

Molecular Formula
C18H36O2
SMILES
CCC(C)CCCCCCCCCCCC(C)C(=O)O
InChI
InChI=1S/C18H36O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(3)18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)
InChIKey
RAHRDOCUVSWWOA-UHFFFAOYSA-N
Compound name
2,14-dimethylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

284.27155 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 180.5
[M+Na]+ 307.26077 181.9
[M-H]- 283.26427 177.3
[M+NH4]+ 302.30537 195.6
[M+K]+ 323.23471 179.4
[M+H-H2O]+ 267.26881 174.2
[M+HCOO]- 329.26975 196.5
[M+CH3COO]- 343.28540 206.1
[M+Na-2H]- 305.24622 176.8
[M]+ 284.27100 184.6
[M]- 284.27210 184.6
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