CID 129853828

12,15-dimethyhexadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

284.27155 Da
Monoisotopic Mass

6.9
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

literature stripe

Patent stripe

patents stripe