CID 5312322

21-methyldocosanoic acid

Structural Information

Molecular Formula
C23H46O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C23H46O2/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
InChIKey
BQKXBLINRIKSGC-UHFFFAOYSA-N
Compound name
21-methyldocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

354.3498 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.35708 202.4
[M+Na]+ 377.33902 201.9
[M-H]- 353.34252 198.1
[M+NH4]+ 372.38362 214.7
[M+K]+ 393.31296 197.6
[M+H-H2O]+ 337.34706 195.0
[M+HCOO]- 399.34800 217.7
[M+CH3COO]- 413.36365 220.0
[M+Na-2H]- 375.32447 197.3
[M]+ 354.34925 209.1
[M]- 354.35035 209.1
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