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]+ 333.22984 184.1
[M+Na]+ 355.21178 187.1
[M-H]- 331.21528 186.3
[M+NH4]+ 350.25638 200.7
[M+K]+ 371.18572 177.5
[M+H-H2O]+ 315.21982 179.5
[M+HCOO]- 377.22076 196.3
[M+CH3COO]- 391.23641 201.2
[M+Na-2H]- 353.19723 185.6
[M]+ 332.22201 181.1
[M]- 332.22311 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.