PubChemLite - (-)-3-methoxy-17-(3,4-methylenedioxy)phenethylmorphinan tartrate (C26H31NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC6=C(C=C5)OCO6)C=C1

InChI

InChI=1S/C26H31NO3/c1-28-20-7-6-19-15-23-21-4-2-3-10-26(21,22(19)16-20)11-13-27(23)12-9-18-5-8-24-25(14-18)30-17-29-24/h5-8,14,16,21,23H,2-4,9-13,15,17H2,1H3/t21-,23+,26+/m0/s1

InChIKey

PBSVESFNJNNYRO-POGFHVCPSA-N

Compound name

(1R,9R,10R)-17-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

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]+	406.23768	197.5
[M+Na]+	428.21962	201.2
[M-H]-	404.22312	205.2
[M+NH4]+	423.26422	210.4
[M+K]+	444.19356	197.1
[M+H-H2O]+	388.22766	185.6
[M+HCOO]-	450.22860	204.7
[M+CH3COO]-	464.24425	204.6
[M+Na-2H]-	426.20507	198.2
[M]+	405.22985	194.2
[M]-	405.23095	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.23768

197.5

[M+Na]+

428.21962

201.2

[M-H]-

404.22312

205.2

[M+NH4]+

423.26422

210.4

[M+K]+

444.19356

197.1

[M+H-H2O]+

388.22766

185.6

[M+HCOO]-

450.22860

204.7

[M+CH3COO]-

464.24425

204.6

[M+Na-2H]-

426.20507

198.2

[M]+

405.22985

194.2

[M]-

405.23095

194.2

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

(-)-3-methoxy-17-(3,4-methylenedioxy)phenethylmorphinan tartrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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