CID 656598

Methylatropine

Structural Information

Molecular Formula
C18H26NO3
SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C
InChI
InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16?,17?
InChIKey
PIPAJLPNWZMYQA-RYTJFDOTSA-N
Compound name
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

484
References

4208
Patents

304.19125 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.198526 174.8
[M+Na]+ 327.180468 178.8
[M-H]- 303.183974 177.4
[M+NH4]+ 322.225073 192.6
[M+K]+ 343.154408 169.6
[M+H-H2O]+ 287.188510 170.6
[M+HCOO]- 349.189451 187.8
[M+CH3COO]- 363.205101 195.2
[M+Na-2H]- 325.165916 177.4
[M]+ 304.19070142 171.2
[M]- 304.19179858 171.2
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.