CID 5486630

Desoxycodeine c

Structural Information

Molecular Formula

C₁₈H₂₁NO₂

SMILES

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

InChI

InChI=1S/C18H21NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h3,5-7,12-13,15H,4,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1

InChIKey

WGCZJYPFTQGLTI-SCGCMHLBSA-N

Compound name

(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 283.15723 Da
Monoisotopic Mass: 3.0
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]+	284.164506	164.6
[M+Na]+	306.146448	171.5
[M-H]-	282.149954	168.9
[M+NH4]+	301.191053	185.6
[M+K]+	322.120388	167.7
[M+H-H2O]+	266.154490	155.7
[M+HCOO]-	328.155431	175.9
[M+CH3COO]-	342.171081	175.2
[M+Na-2H]-	304.131896	169.6
[M]+	283.15668142	164.8
[M]-	283.15777858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe