(-)-17-(p-nitrophenethyl)morphinan-3-ol hydrochloride (C24H28N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28N2O3/c27-20-9-6-18-15-23-21-3-1-2-11-24(21,22(18)16-20)12-14-25(23)13-10-17-4-7-19(8-5-17)26(28)29/h4-9,16,21,23,27H,1-3,10-15H2/t21-,23+,24+/m0/s1

InChIKey

NIENDUOHKDZZMH-QPTUXGOLSA-N

Compound name

(1R,9R,10R)-17-[2-(4-nitrophenyl)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]+	393.217276	194.0
[M+Na]+	415.199218	195.2
[M-H]-	391.202724	198.2
[M+NH4]+	410.243823	205.6
[M+K]+	431.173158	184.9
[M+H-H2O]+	375.207260	186.5
[M+HCOO]-	437.208201	203.7
[M+CH3COO]-	451.223851	216.6
[M+Na-2H]-	413.184666	198.4
[M]+	392.20945142	185.5
[M]-	392.21054858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.217276

194.0

[M+Na]+

415.199218

195.2

[M-H]-

391.202724

198.2

[M+NH4]+

410.243823

205.6

[M+K]+

431.173158

184.9

[M+H-H2O]+

375.207260

186.5

[M+HCOO]-

437.208201

203.7

[M+CH3COO]-

451.223851

216.6

[M+Na-2H]-

413.184666

198.4

[M]+

392.20945142

185.5

[M]-

392.21054858

185.5

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

(-)-17-(p-nitrophenethyl)morphinan-3-ol hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe