CID 200685

Oxymethylatropine

Structural Information

Molecular Formula
C18H25NO4
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)(CO)C3=CC=CC=C3
InChI
InChI=1S/C18H25NO4/c1-19-14-7-8-15(19)10-16(9-14)23-17(22)18(11-20,12-21)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3/t14-,15+,16?
InChIKey
ICTCLIOSQZBOFS-XYPWUTKMSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-(hydroxymethyl)-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

319.17834 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18562 177.1
[M+Na]+ 342.16756 180.4
[M-H]- 318.17106 178.0
[M+NH4]+ 337.21216 191.7
[M+K]+ 358.14150 176.9
[M+H-H2O]+ 302.17560 170.5
[M+HCOO]- 364.17654 188.7
[M+CH3COO]- 378.19219 202.2
[M+Na-2H]- 340.15301 178.5
[M]+ 319.17779 174.9
[M]- 319.17889 174.9
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

patents stripe