CID 15736271

12-methyl-eicosanoic acid

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCCCCCCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H42O2/c1-3-4-5-6-11-14-17-20(2)18-15-12-9-7-8-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKey
JVVZDRRHSOSMPH-UHFFFAOYSA-N
Compound name
12-methylicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

326.31848 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.325756 193.5
[M+Na]+ 349.307698 193.9
[M-H]- 325.311204 189.7
[M+NH4]+ 344.352303 207.0
[M+K]+ 365.281638 190.1
[M+H-H2O]+ 309.315740 186.5
[M+HCOO]- 371.316681 209.5
[M+CH3COO]- 385.332331 214.2
[M+Na-2H]- 347.293146 189.5
[M]+ 326.31793142 199.5
[M]- 326.31902858 199.5
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