PubChemLite - 3-((10-bromo-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-tropane hydrogen fumarate (C23H24BrNO)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4C=C(C5=CC=CC=C35)Br

InChI

InChI=1S/C23H24BrNO/c1-25-16-10-11-17(25)14-18(13-16)26-23-19-7-3-2-6-15(19)12-22(24)20-8-4-5-9-21(20)23/h2-9,12,16-18,23H,10-11,13-14H2,1H3/t16-,17+,18?,23?

InChIKey

SHERVWCIWRDGJY-DPFRCYKMSA-N

Compound name

(1S,5R)-3-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-8-methyl-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]+	410.11141	198.2
[M+Na]+	432.09335	207.2
[M-H]-	408.09685	207.6
[M+NH4]+	427.13795	215.8
[M+K]+	448.06729	197.3
[M+H-H2O]+	392.10139	198.2
[M+HCOO]-	454.10233	210.2
[M+CH3COO]-	468.11798	208.5
[M+Na-2H]-	430.07880	200.0
[M]+	409.10358	211.7
[M]-	409.10468	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.11141

198.2

[M+Na]+

432.09335

207.2

[M-H]-

408.09685

207.6

[M+NH4]+

427.13795

215.8

[M+K]+

448.06729

197.3

[M+H-H2O]+

392.10139

198.2

[M+HCOO]-

454.10233

210.2

[M+CH3COO]-

468.11798

208.5

[M+Na-2H]-

430.07880

200.0

[M]+

409.10358

211.7

[M]-

409.10468

211.7

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

3-((10-bromo-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)-tropane hydrogen fumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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