Morphinan-3-ol, 17-(alpha-hydroxybenzyl)methyl-, hydrochloride, (-)- (C24H29NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22-23,26-27H,4-5,8,11-14,16H2/t20-,22+,23?,24+/m0/s1

InChIKey

BJJPVTPAQUJVIB-VFBLGZRQSA-N

Compound name

(1R,9R,10R)-17-(2-hydroxy-2-phenylethyl)-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]+	364.227096	189.6
[M+Na]+	386.209038	191.7
[M-H]-	362.212544	192.6
[M+NH4]+	381.253643	202.8
[M+K]+	402.182978	184.9
[M+H-H2O]+	346.217080	178.5
[M+HCOO]-	408.218021	196.3
[M+CH3COO]-	422.233671	195.7
[M+Na-2H]-	384.194486	191.4
[M]+	363.21927142	180.9
[M]-	363.22036858	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.227096

189.6

[M+Na]+

386.209038

191.7

[M-H]-

362.212544

192.6

[M+NH4]+

381.253643

202.8

[M+K]+

402.182978

184.9

[M+H-H2O]+

346.217080

178.5

[M+HCOO]-

408.218021

196.3

[M+CH3COO]-

422.233671

195.7

[M+Na-2H]-

384.194486

191.4

[M]+

363.21927142

180.9

[M]-

363.22036858

180.9

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

Morphinan-3-ol, 17-(alpha-hydroxybenzyl)methyl-, hydrochloride, (-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe