CID 200668

3-hydroxy-8-propyl-1-alpha-h,5-alpha-h-tropanium bromide benzilate

Structural Information

Molecular Formula
C25H32NO3
SMILES
CCC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C25H32NO3/c1-3-16-26(2)21-14-15-22(26)18-23(17-21)29-24(27)25(28,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-23,28H,3,14-18H2,1-2H3/q+1
InChIKey
DIVPVJWQKNVKRZ-UHFFFAOYSA-N
Compound name
(8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23822 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24550 201.4
[M+Na]+ 417.22744 203.9
[M-H]- 393.23094 206.5
[M+NH4]+ 412.27204 214.8
[M+K]+ 433.20138 192.9
[M+H-H2O]+ 377.23548 195.0
[M+HCOO]- 439.23642 212.5
[M+CH3COO]- 453.25207 211.6
[M+Na-2H]- 415.21289 204.6
[M]+ 394.23767 197.6
[M]- 394.23877 197.6
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.