CID 3063812

8-(p-tert-butylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C28H38NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C28H38NO3/c1-28(2,3)22-12-10-20(11-13-22)18-29(4)23-14-15-24(29)17-25(16-23)32-27(31)26(19-30)21-8-6-5-7-9-21/h5-13,23-26,30H,14-19H2,1-4H3/q+1
InChIKey
OJBKQCZRCIBAEQ-UHFFFAOYSA-N
Compound name
[8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

436.28516 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.29244 213.9
[M+Na]+ 459.27438 215.6
[M-H]- 435.27788 218.9
[M+NH4]+ 454.31898 225.9
[M+K]+ 475.24832 204.7
[M+H-H2O]+ 419.28242 207.7
[M+HCOO]- 481.28336 222.9
[M+CH3COO]- 495.29901 221.7
[M+Na-2H]- 457.25983 214.0
[M]+ 436.28461 210.8
[M]- 436.28571 210.8
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.