CID 71301078

8-(p-pentylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C29H40NO3
SMILES
CCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C29H40NO3/c1-3-4-6-9-22-12-14-23(15-13-22)20-30(2)25-16-17-26(30)19-27(18-25)33-29(32)28(21-31)24-10-7-5-8-11-24/h5,7-8,10-15,25-28,31H,3-4,6,9,16-21H2,1-2H3/q+1/t25-,26+,27?,28?,30?
InChIKey
IAOQKBVUVOSNII-PYGHXVIVSA-N
Compound name
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)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

450.3008 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.30808 214.7
[M+Na]+ 473.29002 227.1
[M+NH4]+ 468.33462 224.3
[M+K]+ 489.26396 218.8
[M-H]- 449.29352 220.2
[M+Na-2H]- 471.27547 220.2
[M]+ 450.30025 218.5
[M]- 450.30135 218.5
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.