CID 3057552

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

Structural Information

Molecular Formula
C27H36NO3
SMILES
CCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C27H36NO3/c1-3-4-11-18-28(2)23-16-17-24(28)20-25(19-23)31-26(29)27(30,21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,23-25,30H,3-4,11,16-20H2,1-2H3/q+1
InChIKey
OICHXRWDTLAKPT-UHFFFAOYSA-N
Compound name
(8-methyl-8-pentyl-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

422.26953 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27681 210.4
[M+Na]+ 445.25875 211.9
[M-H]- 421.26225 215.1
[M+NH4]+ 440.30335 222.6
[M+K]+ 461.23269 200.5
[M+H-H2O]+ 405.26679 203.6
[M+HCOO]- 467.26773 220.7
[M+CH3COO]- 481.28338 217.4
[M+Na-2H]- 443.24420 212.5
[M]+ 422.26898 207.2
[M]- 422.27008 207.2
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.