CID 3632876

19-methyleicosanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

481
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

literature stripe

Patent stripe

patents stripe