CID 21149404

Behenyl betaine

Structural Information

Molecular Formula
C26H54NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3/p+1
InChIKey
SQXSZTQNKBBYPM-UHFFFAOYSA-O
Compound name
carboxymethyl-docosyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1265
Patents

412.41547 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.42275 217.1
[M+Na]+ 435.40469 236.7
[M-H]- 411.40819 219.1
[M+NH4]+ 430.44929 228.6
[M+K]+ 451.37863 205.7
[M+H-H2O]+ 395.41273 212.0
[M+HCOO]- 457.41367 243.1
[M+CH3COO]- 471.42932 229.3
[M+Na-2H]- 433.39014 215.9
[M]+ 412.41492 229.7
[M]- 412.41602 229.7
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