CID 6918612

Anisodamine

Structural Information

Molecular Formula
C17H23NO4
SMILES
CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
InChIKey
WTQYWNWRJNXDEG-RBZJEDDUSA-N
Compound name
[(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

360
References

1344
Patents

305.16272 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 172.3
[M+Na]+ 328.15194 176.2
[M-H]- 304.15544 173.5
[M+NH4]+ 323.19654 187.6
[M+K]+ 344.12588 172.9
[M+H-H2O]+ 288.15998 165.5
[M+HCOO]- 350.16092 184.8
[M+CH3COO]- 364.17657 201.0
[M+Na-2H]- 326.13739 171.2
[M]+ 305.16217 169.9
[M]- 305.16327 169.9
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

No patent data available for this compound.