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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.