PubChemLite - 3-alpha-((3-bromo-10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-yl)oxy)tropane maleate (C23H26BrNO)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=C3C=C(C=C5)Br

InChI

InChI=1S/C23H26BrNO/c1-25-18-10-11-19(25)14-20(13-18)26-23-21-5-3-2-4-15(21)6-7-16-8-9-17(24)12-22(16)23/h2-5,8-9,12,18-20,23H,6-7,10-11,13-14H2,1H3/t18-,19+,20?,23?

InChIKey

MZYHQRBDJNLNLW-MAODHWIISA-N

Compound name

(1S,5R)-3-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)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]+	412.12706	199.1
[M+Na]+	434.10900	207.2
[M-H]-	410.11250	208.1
[M+NH4]+	429.15360	216.6
[M+K]+	450.08294	197.2
[M+H-H2O]+	394.11704	199.0
[M+HCOO]-	456.11798	209.8
[M+CH3COO]-	470.13363	208.9
[M+Na-2H]-	432.09445	200.0
[M]+	411.11923	211.3
[M]-	411.12033	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.12706

199.1

[M+Na]+

434.10900

207.2

[M-H]-

410.11250

208.1

[M+NH4]+

429.15360

216.6

[M+K]+

450.08294

197.2

[M+H-H2O]+

394.11704

199.0

[M+HCOO]-

456.11798

209.8

[M+CH3COO]-

470.13363

208.9

[M+Na-2H]-

432.09445

200.0

[M]+

411.11923

211.3

[M]-

411.12033

211.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe