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
[(1R,5S)-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

7
Patents

319.17834 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.185616 177.1
[M+Na]+ 342.167558 180.4
[M-H]- 318.171064 178.0
[M+NH4]+ 337.212163 191.7
[M+K]+ 358.141498 176.9
[M+H-H2O]+ 302.175600 170.5
[M+HCOO]- 364.176541 188.7
[M+CH3COO]- 378.192191 202.2
[M+Na-2H]- 340.153006 178.5
[M]+ 319.17779142 174.9
[M]- 319.17888858 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