CID 34047

Dimethyl(2-hydroxyethyl)octylammonium chloride benzilate

Structural Information

Molecular Formula
C26H38NO3
SMILES
CCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C26H38NO3/c1-4-5-6-7-8-15-20-27(2,3)21-22-30-25(28)26(29,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-14,16-19,29H,4-8,15,20-22H2,1-3H3/q+1
InChIKey
BVAVJZIACKCFTI-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-octylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.28516 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.29244 207.6
[M+Na]+ 435.27438 208.3
[M-H]- 411.27788 212.3
[M+NH4]+ 430.31898 217.0
[M+K]+ 451.24832 198.5
[M+H-H2O]+ 395.28242 201.0
[M+HCOO]- 457.28336 224.8
[M+CH3COO]- 471.29901 221.9
[M+Na-2H]- 433.25983 212.7
[M]+ 412.28461 210.1
[M]- 412.28571 210.1
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.