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 214.8
[M+Na]+ 459.27438 216.0
[M-H]- 435.27788 219.4
[M+NH4]+ 454.31898 226.5
[M+K]+ 475.24832 204.3
[M+H-H2O]+ 419.28242 207.5
[M+HCOO]- 481.28336 225.3
[M+CH3COO]- 495.29901 221.9
[M+Na-2H]- 457.25983 213.3
[M]+ 436.28461 212.0
[M]- 436.28571 212.0
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.