PubChemLite - 3-alpha-((10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-octylnortropane maleate (C30H41NO)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35

InChI

InChI=1S/C30H41NO/c1-2-3-4-5-6-11-20-31-25-18-19-26(31)22-27(21-25)32-30-28-14-9-7-12-23(28)16-17-24-13-8-10-15-29(24)30/h7-10,12-15,25-27,30H,2-6,11,16-22H2,1H3/t25-,26+,27?

InChIKey

WGGDYPRITOXJOD-ZVBBVAIHSA-N

Compound name

(1R,5S)-8-octyl-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]+	432.32610	212.5
[M+Na]+	454.30804	214.4
[M-H]-	430.31154	217.6
[M+NH4]+	449.35264	225.2
[M+K]+	470.28198	208.7
[M+H-H2O]+	414.31608	204.1
[M+HCOO]-	476.31702	222.5
[M+CH3COO]-	490.33267	218.1
[M+Na-2H]-	452.29349	210.0
[M]+	431.31827	208.6
[M]-	431.31937	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.32610

212.5

[M+Na]+

454.30804

214.4

[M-H]-

430.31154

217.6

[M+NH4]+

449.35264

225.2

[M+K]+

470.28198

208.7

[M+H-H2O]+

414.31608

204.1

[M+HCOO]-

476.31702

222.5

[M+CH3COO]-

490.33267

218.1

[M+Na-2H]-

452.29349

210.0

[M]+

431.31827

208.6

[M]-

431.31937

208.6

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-octylnortropane maleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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