CID 3063810

8-(p-butylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C28H38NO3
SMILES
CCCCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C28H38NO3/c1-3-4-8-21-11-13-22(14-12-21)19-29(2)24-15-16-25(29)18-26(17-24)32-28(31)27(20-30)23-9-6-5-7-10-23/h5-7,9-14,24-27,30H,3-4,8,15-20H2,1-2H3/q+1
InChIKey
LFJIGFRDHZAGKW-UHFFFAOYSA-N
Compound name
[8-[(4-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

0
Patents

436.28516 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.29244 210.3
[M+Na]+ 459.27438 222.9
[M+NH4]+ 454.31898 220.0
[M+K]+ 475.24832 214.8
[M-H]- 435.27788 215.8
[M+Na-2H]- 457.25983 216.1
[M]+ 436.28461 214.1
[M]- 436.28571 214.1
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.