Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-14-hydroxy-3-methoxy-17-methyl-, n-oxide (C18H21NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC23[C@@H]4C(=O)C=C[C@@]2([C@H]1CC5=C3[C@H](O4)C(C=C5)OC)O)[O-]

InChI

InChI=1S/C18H21NO5/c1-19(22)8-7-17-14-10-3-4-12(23-2)15(14)24-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,12-13,15-16,21H,7-9H2,1-2H3/t12?,13-,15-,16+,17?,18+,19?/m1/s1

InChIKey

GVDRRSTYOVCKDP-DQKVJFRUSA-N

Compound name

(4R,4aR,7aR,8aS)-4a-hydroxy-9-methoxy-3-methyl-3-oxido-2,4,7a,8a,9,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

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]+	332.149246	171.5
[M+Na]+	354.131188	178.3
[M-H]-	330.134694	173.5
[M+NH4]+	349.175793	192.5
[M+K]+	370.105128	170.0
[M+H-H2O]+	314.139230	167.8
[M+HCOO]-	376.140171	178.9
[M+CH3COO]-	390.155821	200.2
[M+Na-2H]-	352.116636	179.8
[M]+	331.14142142	169.6
[M]-	331.14251858	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.149246

171.5

[M+Na]+

354.131188

178.3

[M-H]-

330.134694

173.5

[M+NH4]+

349.175793

192.5

[M+K]+

370.105128

170.0

[M+H-H2O]+

314.139230

167.8

[M+HCOO]-

376.140171

178.9

[M+CH3COO]-

390.155821

200.2

[M+Na-2H]-

352.116636

179.8

[M]+

331.14142142

169.6

[M]-

331.14251858

169.6

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

Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-14-hydroxy-3-methoxy-17-methyl-, n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe