CID 71301064

8-(p-isopropylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C27H36NO3
SMILES
CC(C)C1=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/C27H36NO3/c1-19(2)21-11-9-20(10-12-21)17-28(3)23-13-14-24(28)16-25(15-23)31-27(30)26(18-29)22-7-5-4-6-8-22/h4-12,19,23-26,29H,13-18H2,1-3H3/q+1/t23-,24+,25?,26?,28?
InChIKey
PNPVYABJRYLWAO-YFPWCPNYSA-N
Compound name
[(1S,5R)-8-methyl-8-[(4-propan-2-ylphenyl)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

422.26953 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27681 204.8
[M+Na]+ 445.25875 217.2
[M+NH4]+ 440.30335 214.6
[M+K]+ 461.23269 210.3
[M-H]- 421.26225 210.2
[M+Na-2H]- 443.24420 210.6
[M]+ 422.26898 208.5
[M]- 422.27008 208.5
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.