CID 129854008

12,18-dimethylnonadecanoic acid

Structural Information

Molecular Formula
C21H42O2
SMILES
CC(C)CCCCCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H42O2/c1-19(2)15-11-10-13-17-20(3)16-12-8-6-4-5-7-9-14-18-21(22)23/h19-20H,4-18H2,1-3H3,(H,22,23)
InChIKey
WINJIMVSUJWTJU-UHFFFAOYSA-N
Compound name
12,18-dimethylnonadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

326.31848 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.325756 194.1
[M+Na]+ 349.307698 194.3
[M-H]- 325.311204 190.3
[M+NH4]+ 344.352303 207.5
[M+K]+ 365.281638 190.9
[M+H-H2O]+ 309.315740 187.2
[M+HCOO]- 371.316681 209.1
[M+CH3COO]- 385.332331 215.0
[M+Na-2H]- 347.293146 188.8
[M]+ 326.31793142 199.3
[M]- 326.31902858 199.3
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