CID 3000668

Atropine oxide

Structural Information

Molecular Formula
C17H23NO4
SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-]
InChI
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?,18?
InChIKey
HGWPFSBHDACWNL-GFBLOWMDSA-N
Compound name
[(1S,5R)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1162
Patents

305.16272 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 171.5
[M+Na]+ 328.15194 182.0
[M+NH4]+ 323.19654 180.6
[M+K]+ 344.12588 178.3
[M-H]- 304.15544 173.3
[M+Na-2H]- 326.13739 174.7
[M]+ 305.16217 173.4
[M]- 305.16327 173.4
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