CID 3057537

8-ethyl-3-hydroxy-1-alpha-h,5-alpha-h-tropanium bromide 4-hydroxy-2-phenylbutanoate

Structural Information

Molecular Formula
C20H30NO3
SMILES
CC[N+]1(C2CCC1CC(C2)OC(=O)C(CCO)C3=CC=CC=C3)C
InChI
InChI=1S/C20H30NO3/c1-3-21(2)16-9-10-17(21)14-18(13-16)24-20(23)19(11-12-22)15-7-5-4-6-8-15/h4-8,16-19,22H,3,9-14H2,1-2H3/q+1
InChIKey
SYCFNBQDQTZJHG-UHFFFAOYSA-N
Compound name
(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.22256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.229836 184.1
[M+Na]+ 355.211778 187.1
[M-H]- 331.215284 186.3
[M+NH4]+ 350.256383 200.7
[M+K]+ 371.185718 177.5
[M+H-H2O]+ 315.219820 179.5
[M+HCOO]- 377.220761 196.3
[M+CH3COO]- 391.236411 201.2
[M+Na-2H]- 353.197226 185.6
[M]+ 332.22201142 181.1
[M]- 332.22310858 181.1
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.