CID 73556513

Sodium isostearoamphopropionate

Structural Information

Molecular Formula
C25H49N2O3
SMILES
CC(C)CCCCCCCCCCCCCCC1=[N+](CCN1CCC(=O)O)CCO
InChI
InChI=1S/C25H48N2O3/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-26(18-17-25(29)30)19-20-27(24)21-22-28/h23,28H,3-22H2,1-2H3/p+1
InChIKey
YKMVRPDTLUUGNB-UHFFFAOYSA-O
Compound name
3-[3-(2-hydroxyethyl)-2-(15-methylhexadecyl)-4,5-dihydroimidazol-3-ium-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

465
Patents

425.37433 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.38161 217.9
[M+Na]+ 448.36355 217.6
[M-H]- 424.36705 213.5
[M+NH4]+ 443.40815 225.5
[M+K]+ 464.33749 206.9
[M+H-H2O]+ 408.37159 211.3
[M+HCOO]- 470.37253 229.2
[M+CH3COO]- 484.38818 221.4
[M+Na-2H]- 446.34900 212.5
[M]+ 425.37378 221.7
[M]- 425.37488 221.7
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

No patent data available for this compound.