CID 123475021

12,17-dimethyloctadecanoic acid

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H40O2/c1-18(2)14-12-13-16-19(3)15-10-8-6-4-5-7-9-11-17-20(21)22/h18-19H,4-17H2,1-3H3,(H,21,22)
InChIKey
PWMANHFLJHZJJA-UHFFFAOYSA-N
Compound name
12,17-dimethyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

312.30283 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.6
[M+Na]+ 335.29205 190.2
[M-H]- 311.29555 186.0
[M+NH4]+ 330.33665 203.5
[M+K]+ 351.26599 187.1
[M+H-H2O]+ 295.30009 182.9
[M+HCOO]- 357.30103 204.9
[M+CH3COO]- 371.31668 212.0
[M+Na-2H]- 333.27750 184.8
[M]+ 312.30228 194.5
[M]- 312.30338 194.5
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