PubChemLite - 1-alpha-h,5-alpha-h-nortropane, 8-benzyl-3-alpha-((10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-, maleate (1:1) (C29H31NO)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2CC3=CC=CC=C3)OC4C5=CC=CC=C5CCC6=CC=CC=C46

InChI

InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/t24-,25+,26?

InChIKey

DZOFIEFQFCWGIY-IQCGEYIDSA-N

Compound name

(1R,5S)-8-benzyl-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]+	410.24785	203.7
[M+Na]+	432.22979	207.5
[M-H]-	408.23329	212.6
[M+NH4]+	427.27439	216.6
[M+K]+	448.20373	201.7
[M+H-H2O]+	392.23783	195.0
[M+HCOO]-	454.23877	215.4
[M+CH3COO]-	468.25442	210.6
[M+Na-2H]-	430.21524	203.5
[M]+	409.24002	197.1
[M]-	409.24112	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.24785

203.7

[M+Na]+

432.22979

207.5

[M-H]-

408.23329

212.6

[M+NH4]+

427.27439

216.6

[M+K]+

448.20373

201.7

[M+H-H2O]+

392.23783

195.0

[M+HCOO]-

454.23877

215.4

[M+CH3COO]-

468.25442

210.6

[M+Na-2H]-

430.21524

203.5

[M]+

409.24002

197.1

[M]-

409.24112

197.1

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

1-alpha-h,5-alpha-h-nortropane, 8-benzyl-3-alpha-((10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-, maleate (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe