CID 101566

2-(trimethylammonio)octadecanoate

Structural Information

Molecular Formula
C21H44NO2
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)[N+](C)(C)C
InChI
InChI=1S/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(23)24)22(2,3)4/h20H,5-19H2,1-4H3/p+1
InChIKey
LUWSJWIDHMACFR-UHFFFAOYSA-O
Compound name
1-carboxyheptadecyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5239
Patents

342.33722 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.34450 194.7
[M+Na]+ 365.32644 195.2
[M-H]- 341.32994 192.8
[M+NH4]+ 360.37104 210.5
[M+K]+ 381.30038 187.0
[M+H-H2O]+ 325.33448 190.8
[M+HCOO]- 387.33542 222.9
[M+CH3COO]- 401.35107 215.1
[M+Na-2H]- 363.31189 194.9
[M]+ 342.33667 199.5
[M]- 342.33777 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