CID 42043

Dimethyl(2-hydroxyethyl)pentylammonium bromide benzilate

Structural Information

Molecular Formula
C23H32NO3
SMILES
CCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C23H32NO3/c1-4-5-12-17-24(2,3)18-19-27-22(25)23(26,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,26H,4-5,12,17-19H2,1-3H3/q+1
InChIKey
YQGZYHSPKLHLFZ-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-pentylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.23822 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24550 193.7
[M+Na]+ 393.22744 195.8
[M-H]- 369.23094 199.1
[M+NH4]+ 388.27204 204.9
[M+K]+ 409.20138 186.7
[M+H-H2O]+ 353.23548 187.8
[M+HCOO]- 415.23642 212.1
[M+CH3COO]- 429.25207 213.0
[M+Na-2H]- 391.21289 200.4
[M]+ 370.23767 195.2
[M]- 370.23877 195.2
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

No patent data available for this compound.