PubChemLite - (-)-17-(p-methylthio)phenacylmorphinan-3-ol hydrochloride (C25H29NO2S)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O

InChI

InChI=1S/C25H29NO2S/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3/t21-,23+,25+/m0/s1

InChIKey

ONVPGPKCWUPBMU-QQKQFIJSSA-N

Compound name

2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methylsulfanylphenyl)ethanone

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]+	408.19918	196.1
[M+Na]+	430.18112	199.3
[M-H]-	406.18462	200.1
[M+NH4]+	425.22572	209.0
[M+K]+	446.15506	192.6
[M+H-H2O]+	390.18916	185.8
[M+HCOO]-	452.19010	199.6
[M+CH3COO]-	466.20575	202.2
[M+Na-2H]-	428.16657	196.4
[M]+	407.19135	192.0
[M]-	407.19245	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19918

196.1

[M+Na]+

430.18112

199.3

[M-H]-

406.18462

200.1

[M+NH4]+

425.22572

209.0

[M+K]+

446.15506

192.6

[M+H-H2O]+

390.18916

185.8

[M+HCOO]-

452.19010

199.6

[M+CH3COO]-

466.20575

202.2

[M+Na-2H]-

428.16657

196.4

[M]+

407.19135

192.0

[M]-

407.19245

192.0

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

(-)-17-(p-methylthio)phenacylmorphinan-3-ol hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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