CID 5282647

Neostearic acid

Structural Information

Molecular Formula
C18H36O2
SMILES
CC(C)(C)CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H36O2/c1-18(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h4-16H2,1-3H3,(H,19,20)
InChIKey
DYIMLZQLABJBJH-UHFFFAOYSA-N
Compound name
15,15-dimethylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

284.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.278826 179.4
[M+Na]+ 307.260768 181.9
[M-H]- 283.264274 176.5
[M+NH4]+ 302.305373 194.9
[M+K]+ 323.234708 178.8
[M+H-H2O]+ 267.268810 173.7
[M+HCOO]- 329.269751 195.9
[M+CH3COO]- 343.285401 204.2
[M+Na-2H]- 305.246216 179.1
[M]+ 284.27100142 184.4
[M]- 284.27209858 184.4
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