CID 42047

Dimethyl(2-hydroxyethyl)undecylammonium bromide benzilate

Structural Information

Molecular Formula
C29H44NO3
SMILES
CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C29H44NO3/c1-4-5-6-7-8-9-10-11-18-23-30(2,3)24-25-33-28(31)29(32,26-19-14-12-15-20-26)27-21-16-13-17-22-27/h12-17,19-22,32H,4-11,18,23-25H2,1-3H3/q+1
InChIKey
XDYFOUVLZLWGMD-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-undecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.33212 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.33940 221.2
[M+Na]+ 477.32134 220.6
[M-H]- 453.32484 225.3
[M+NH4]+ 472.36594 228.9
[M+K]+ 493.29528 210.1
[M+H-H2O]+ 437.32938 214.0
[M+HCOO]- 499.33032 237.4
[M+CH3COO]- 513.34597 230.6
[M+Na-2H]- 475.30679 224.7
[M]+ 454.33157 224.7
[M]- 454.33267 224.7
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.