CID 90697

Dilaurylmethylbetaine

Structural Information

Molecular Formula
C27H56NO2
SMILES
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CC(=O)O
InChI
InChI=1S/C27H55NO2/c1-4-6-8-10-12-14-16-18-20-22-24-28(3,26-27(29)30)25-23-21-19-17-15-13-11-9-7-5-2/h4-26H2,1-3H3/p+1
InChIKey
SENWRKVQPDECGF-UHFFFAOYSA-O
Compound name
carboxymethyl-didodecyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

426.4311 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.43838 233.9
[M+Na]+ 449.42032 240.2
[M-H]- 425.42382 222.4
[M+NH4]+ 444.46492 232.2
[M+K]+ 465.39426 236.6
[M+H-H2O]+ 409.42836 216.2
[M+HCOO]- 471.42930 246.3
[M+CH3COO]- 485.44495 232.2
[M+Na-2H]- 447.40577 219.8
[M]+ 426.43055 233.2
[M]- 426.43165 233.2
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