CID 42049

Dimethylheptyl(2-hydroxyethyl)ammonium bromide benzilate

Structural Information

Molecular Formula
C25H36NO3
SMILES
CCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C25H36NO3/c1-4-5-6-7-14-19-26(2,3)20-21-29-24(27)25(28,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,28H,4-7,14,19-21H2,1-3H3/q+1
InChIKey
JGCMMRGYSASDKL-UHFFFAOYSA-N
Compound name
heptyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.26953 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.27681 203.0
[M+Na]+ 421.25875 204.2
[M-H]- 397.26225 207.9
[M+NH4]+ 416.30335 213.0
[M+K]+ 437.23269 194.6
[M+H-H2O]+ 381.26679 196.6
[M+HCOO]- 443.26773 220.6
[M+CH3COO]- 457.28338 218.9
[M+Na-2H]- 419.24420 208.6
[M]+ 398.26898 205.2
[M]- 398.27008 205.2
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.