6-o-methyldihydromorphine (C18H23NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)OC

InChI

InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1

InChIKey

QKWBBJJDJIZUKM-XSSYPUMDSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	302.175076	169.3
[M+Na]+	324.157018	175.5
[M-H]-	300.160524	172.2
[M+NH4]+	319.201623	189.0
[M+K]+	340.130958	171.8
[M+H-H2O]+	284.165060	161.2
[M+HCOO]-	346.166001	177.7
[M+CH3COO]-	360.181651	178.9
[M+Na-2H]-	322.142466	172.7
[M]+	301.16725142	168.4
[M]-	301.16834858	168.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.175076

169.3

[M+Na]+

324.157018

175.5

[M-H]-

300.160524

172.2

[M+NH4]+

319.201623

189.0

[M+K]+

340.130958

171.8

[M+H-H2O]+

284.165060

161.2

[M+HCOO]-

346.166001

177.7

[M+CH3COO]-

360.181651

178.9

[M+Na-2H]-

322.142466

172.7

[M]+

301.16725142

168.4

[M]-

301.16834858

168.4

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

6-o-methyldihydromorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe