Spiclamine (C20H25ClN2O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C[C@H]1[C@H]([C@@]23CCC(=N3)N4CCOCC4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16+,19+,20+/m0/s1

InChIKey

KIYTZWUWLDEAMW-LNKGRISISA-N

Compound name

4-[(1'R,3'S,4'S,5R)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine

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]+	345.172806	185.7
[M+Na]+	367.154748	192.0
[M-H]-	343.158254	194.1
[M+NH4]+	362.199353	204.4
[M+K]+	383.128688	186.4
[M+H-H2O]+	327.162790	177.2
[M+HCOO]-	389.163731	194.6
[M+CH3COO]-	403.179381	195.0
[M+Na-2H]-	365.140196	181.1
[M]+	344.16498142	182.1
[M]-	344.16607858	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.172806

185.7

[M+Na]+

367.154748

192.0

[M-H]-

343.158254

194.1

[M+NH4]+

362.199353

204.4

[M+K]+

383.128688

186.4

[M+H-H2O]+

327.162790

177.2

[M+HCOO]-

389.163731

194.6

[M+CH3COO]-

403.179381

195.0

[M+Na-2H]-

365.140196

181.1

[M]+

344.16498142

182.1

[M]-

344.16607858

182.1

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

Spiclamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe