PubChemLite - Morphine n-oxide (C17H19NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)[O-]

InChI

InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1

InChIKey

AMAPEXTUMXQULJ-APQDOHRLSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol

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]+	302.13868	166.8
[M+Na]+	324.12062	180.0
[M+NH4]+	319.16522	179.5
[M+K]+	340.09456	173.5
[M-H]-	300.12412	170.6
[M+Na-2H]-	322.10607	168.9
[M]+	301.13085	170.1
[M]-	301.13195	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.13868

166.8

[M+Na]+

324.12062

180.0

[M+NH4]+

319.16522

179.5

[M+K]+

340.09456

173.5

[M-H]-

300.12412

170.6

[M+Na-2H]-

322.10607

168.9

[M]+

301.13085

170.1

[M]-

301.13195

170.1

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

Morphine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe