PubChemLite - (-)-17-(3,4-dimethoxy)phenethylmorphinan-3-ol hydrochloride (C26H33NO3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O)OC

InChI

InChI=1S/C26H33NO3/c1-29-24-9-6-18(15-25(24)30-2)10-13-27-14-12-26-11-4-3-5-21(26)23(27)16-19-7-8-20(28)17-22(19)26/h6-9,15,17,21,23,28H,3-5,10-14,16H2,1-2H3/t21-,23+,26+/m0/s1

InChIKey

SEUYNRGTXJBEMH-POGFHVCPSA-N

Compound name

(1R,9R,10R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

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]+	408.25331	202.8
[M+Na]+	430.23525	206.2
[M-H]-	406.23875	207.3
[M+NH4]+	425.27985	215.3
[M+K]+	446.20919	200.1
[M+H-H2O]+	390.24329	190.6
[M+HCOO]-	452.24423	211.2
[M+CH3COO]-	466.25988	209.0
[M+Na-2H]-	428.22070	203.6
[M]+	407.24548	199.0
[M]-	407.24658	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.25331

202.8

[M+Na]+

430.23525

206.2

[M-H]-

406.23875

207.3

[M+NH4]+

425.27985

215.3

[M+K]+

446.20919

200.1

[M+H-H2O]+

390.24329

190.6

[M+HCOO]-

452.24423

211.2

[M+CH3COO]-

466.25988

209.0

[M+Na-2H]-

428.22070

203.6

[M]+

407.24548

199.0

[M]-

407.24658

199.0

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

(-)-17-(3,4-dimethoxy)phenethylmorphinan-3-ol hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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