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
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

484
References

5327
Patents

304.19125 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.19853 174.8
[M+Na]+ 327.18047 178.8
[M-H]- 303.18397 177.4
[M+NH4]+ 322.22507 192.6
[M+K]+ 343.15441 169.6
[M+H-H2O]+ 287.18851 170.6
[M+HCOO]- 349.18945 187.8
[M+CH3COO]- 363.20510 195.2
[M+Na-2H]- 325.16592 177.4
[M]+ 304.19070 171.2
[M]- 304.19180 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

literature stripe

Patent stripe

patents stripe