(-)-17-(2-(4-pyridyl)ethyl)morphinan-3-ol tartrate (C23H28N2O)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=NC=C5

InChI

InChI=1S/C23H28N2O/c26-19-5-4-18-15-22-20-3-1-2-9-23(20,21(18)16-19)10-14-25(22)13-8-17-6-11-24-12-7-17/h4-7,11-12,16,20,22,26H,1-3,8-10,13-15H2/t20-,22+,23+/m0/s1

InChIKey

WWSSWPLQJHWPAJ-MDNUFGMLSA-N

Compound name

(1R,9R,10R)-17-(2-pyridin-4-ylethyl)-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]+	349.227426	187.4
[M+Na]+	371.209368	190.8
[M-H]-	347.212874	190.4
[M+NH4]+	366.253973	200.6
[M+K]+	387.183308	183.4
[M+H-H2O]+	331.217410	174.6
[M+HCOO]-	393.218351	195.5
[M+CH3COO]-	407.234001	193.9
[M+Na-2H]-	369.194816	190.8
[M]+	348.21960142	179.6
[M]-	348.22069858	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.227426

187.4

[M+Na]+

371.209368

190.8

[M-H]-

347.212874

190.4

[M+NH4]+

366.253973

200.6

[M+K]+

387.183308

183.4

[M+H-H2O]+

331.217410

174.6

[M+HCOO]-

393.218351

195.5

[M+CH3COO]-

407.234001

193.9

[M+Na-2H]-

369.194816

190.8

[M]+

348.21960142

179.6

[M]-

348.22069858

179.6

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

(-)-17-(2-(4-pyridyl)ethyl)morphinan-3-ol tartrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe