PubChemLite - 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]+	333.19615	181.2
[M+Na]+	355.17809	187.8
[M-H]-	331.18159	187.2
[M+NH4]+	350.22269	196.8
[M+K]+	371.15203	183.6
[M+H-H2O]+	315.18613	172.9
[M+HCOO]-	377.18707	194.3
[M+CH3COO]-	391.20272	190.3
[M+Na-2H]-	353.16354	184.0
[M]+	332.18832	177.2
[M]-	332.18942	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.19615

181.2

[M+Na]+

355.17809

187.8

[M-H]-

331.18159

187.2

[M+NH4]+

350.22269

196.8

[M+K]+

371.15203

183.6

[M+H-H2O]+

315.18613

172.9

[M+HCOO]-

377.18707

194.3

[M+CH3COO]-

391.20272

190.3

[M+Na-2H]-

353.16354

184.0

[M]+

332.18832

177.2

[M]-

332.18942

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

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