Tropirine (C22H24N2O)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=C(C=CC5=CC=CC=C35)N=CC=C4

InChI

InChI=1S/C22H24N2O/c1-24-16-9-10-17(24)14-18(13-16)25-22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21/h2-8,11-12,16-18,22H,9-10,13-14H2,1H3/t16-,17+,18?,22?

InChIKey

DPNODNPIXASWQY-RPIYSHSISA-N

Compound name

2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

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]+	333.196146	181.2
[M+Na]+	355.178088	187.8
[M-H]-	331.181594	187.2
[M+NH4]+	350.222693	196.8
[M+K]+	371.152028	183.6
[M+H-H2O]+	315.186130	172.9
[M+HCOO]-	377.187071	194.3
[M+CH3COO]-	391.202721	190.3
[M+Na-2H]-	353.163536	184.0
[M]+	332.18832142	177.2
[M]-	332.18941858	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.196146

181.2

[M+Na]+

355.178088

187.8

[M-H]-

331.181594

187.2

[M+NH4]+

350.222693

196.8

[M+K]+

371.152028

183.6

[M+H-H2O]+

315.186130

172.9

[M+HCOO]-

377.187071

194.3

[M+CH3COO]-

391.202721

190.3

[M+Na-2H]-

353.163536

184.0

[M]+

332.18832142

177.2

[M]-

332.18941858

177.2

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

Tropirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe