CID 93555

Cetyl betaine

Structural Information

Molecular Formula
C20H42NO2
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23/h4-19H2,1-3H3/p+1
InChIKey
TYIOVYZMKITKRO-UHFFFAOYSA-O
Compound name
carboxymethyl-hexadecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

10875
Patents

328.32156 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.32884 190.1
[M+Na]+ 351.31078 191.1
[M-H]- 327.31428 188.3
[M+NH4]+ 346.35538 204.1
[M+K]+ 367.28472 182.7
[M+H-H2O]+ 311.31882 186.2
[M+HCOO]- 373.31976 208.0
[M+CH3COO]- 387.33541 211.5
[M+Na-2H]- 349.29623 192.0
[M]+ 328.32101 195.1
[M]- 328.32211 195.1
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