CID 200777

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

Structural Information

Molecular Formula
C24H30NO3
SMILES
CC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C24H30NO3/c1-3-25(2)20-14-15-21(25)17-22(16-20)28-23(26)24(27,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-22,27H,3,14-17H2,1-2H3/q+1
InChIKey
NCPKARLVYWUVEC-UHFFFAOYSA-N
Compound name
(8-ethyl-8-methyl-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

1
Patents

380.22256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22984 196.8
[M+Na]+ 403.21178 199.8
[M-H]- 379.21528 202.2
[M+NH4]+ 398.25638 210.9
[M+K]+ 419.18572 189.0
[M+H-H2O]+ 363.21982 190.7
[M+HCOO]- 425.22076 208.3
[M+CH3COO]- 439.23641 208.7
[M+Na-2H]- 401.19723 200.6
[M]+ 380.22201 192.7
[M]- 380.22311 192.7
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

patents stripe