CID 3057125

N,4-biphenylyl-methyl-o-acetyl-atropiniumbromid [german]

Structural Information

Molecular Formula
C32H36NO4
SMILES
CC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C32H36NO4/c1-23(34)36-22-31(27-11-7-4-8-12-27)32(35)37-30-19-28-17-18-29(20-30)33(28,2)21-24-13-15-26(16-14-24)25-9-5-3-6-10-25/h3-16,28-31H,17-22H2,1-2H3/q+1
InChIKey
GNBHADNLHYHFIN-UHFFFAOYSA-N
Compound name
[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-acetyloxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.26443 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.27171 229.9
[M+Na]+ 521.25365 230.2
[M-H]- 497.25715 238.5
[M+NH4]+ 516.29825 238.4
[M+K]+ 537.22759 219.2
[M+H-H2O]+ 481.26169 220.3
[M+HCOO]- 543.26263 240.7
[M+CH3COO]- 557.27828 233.4
[M+Na-2H]- 519.23910 227.5
[M]+ 498.26388 227.2
[M]- 498.26498 227.2
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.