CID 54003552

Neomorphinone

Structural Information

Molecular Formula

C₁₇H₁₇NO₃

SMILES

CN1CC[C@]23[C@@H]4C(=O)CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4

InChI

InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,16,19H,5-8H2,1H3/t11-,16+,17+/m1/s1

InChIKey

KNHGELGZIJONEB-NVGVWMPQSA-N

Compound name

(4R,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 283.12085 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

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]+	284.128126	162.4
[M+Na]+	306.110068	170.4
[M-H]-	282.113574	166.1
[M+NH4]+	301.154673	182.9
[M+K]+	322.084008	166.3
[M+H-H2O]+	266.118110	154.6
[M+HCOO]-	328.119051	172.9
[M+CH3COO]-	342.134701	173.1
[M+Na-2H]-	304.095516	167.4
[M]+	283.12030142	162.0
[M]-	283.12139858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe