Anisodamine (C17H23NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	306.169996	172.3
[M+Na]+	328.151938	176.2
[M-H]-	304.155444	173.5
[M+NH4]+	323.196543	187.6
[M+K]+	344.125878	172.9
[M+H-H2O]+	288.159980	165.5
[M+HCOO]-	350.160921	184.8
[M+CH3COO]-	364.176571	201.0
[M+Na-2H]-	326.137386	171.2
[M]+	305.16217142	169.9
[M]-	305.16326858	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.169996

172.3

[M+Na]+

328.151938

176.2

[M-H]-

304.155444

173.5

[M+NH4]+

323.196543

187.6

[M+K]+

344.125878

172.9

[M+H-H2O]+

288.159980

165.5

[M+HCOO]-

350.160921

184.8

[M+CH3COO]-

364.176571

201.0

[M+Na-2H]-

326.137386

171.2

[M]+

305.16217142

169.9

[M]-

305.16326858

169.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Anisodamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe