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

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1306
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 172.3
[M+Na]+ 328.15194 175.7
[M-H]- 304.15544 173.4
[M+NH4]+ 323.19654 189.1
[M+K]+ 344.12588 167.4
[M+H-H2O]+ 288.15998 170.4
[M+HCOO]- 350.16092 185.1
[M+CH3COO]- 364.17657 191.1
[M+Na-2H]- 326.13739 175.1
[M]+ 305.16217 167.3
[M]- 305.16327 167.3
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.