PubChemLite - 3-alpha-((10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-phenethylnortropane maleate (C30H33NO)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2CCC3=CC=CC=C3)OC4C5=CC=CC=C5CCC6=CC=CC=C46

InChI

InChI=1S/C30H33NO/c1-2-8-22(9-3-1)18-19-31-25-16-17-26(31)21-27(20-25)32-30-28-12-6-4-10-23(28)14-15-24-11-5-7-13-29(24)30/h1-13,25-27,30H,14-21H2/t25-,26+,27?

InChIKey

KEGNCHJKYCGHJN-ZVBBVAIHSA-N

Compound name

(1R,5S)-8-(2-phenylethyl)-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane

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]+	424.26351	208.0
[M+Na]+	446.24545	211.3
[M-H]-	422.24895	216.6
[M+NH4]+	441.29005	220.3
[M+K]+	462.21939	205.3
[M+H-H2O]+	406.25349	199.1
[M+HCOO]-	468.25443	219.3
[M+CH3COO]-	482.27008	214.4
[M+Na-2H]-	444.23090	207.2
[M]+	423.25568	201.6
[M]-	423.25678	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.26351

208.0

[M+Na]+

446.24545

211.3

[M-H]-

422.24895

216.6

[M+NH4]+

441.29005

220.3

[M+K]+

462.21939

205.3

[M+H-H2O]+

406.25349

199.1

[M+HCOO]-

468.25443

219.3

[M+CH3COO]-

482.27008

214.4

[M+Na-2H]-

444.23090

207.2

[M]+

423.25568

201.6

[M]-

423.25678

201.6

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

3-alpha-((10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-phenethylnortropane maleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe