PubChemLite - Heterocodeine (C18H21NO3)

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](C=C4)OC

InChI

InChI=1S/C18H21NO3/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/h3-6,11-12,14,17,20H,7-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1

InChIKey

FNAHUZTWOVOCTL-XSSYPUMDSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-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]+	300.15941	168.2
[M+Na]+	322.14135	175.4
[M-H]-	298.14485	171.6
[M+NH4]+	317.18595	188.1
[M+K]+	338.11529	171.7
[M+H-H2O]+	282.14939	160.1
[M+HCOO]-	344.15033	178.1
[M+CH3COO]-	358.16598	178.4
[M+Na-2H]-	320.12680	172.6
[M]+	299.15158	168.8
[M]-	299.15268	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.15941

168.2

[M+Na]+

322.14135

175.4

[M-H]-

298.14485

171.6

[M+NH4]+

317.18595

188.1

[M+K]+

338.11529

171.7

[M+H-H2O]+

282.14939

160.1

[M+HCOO]-

344.15033

178.1

[M+CH3COO]-

358.16598

178.4

[M+Na-2H]-

320.12680

172.6

[M]+

299.15158

168.8

[M]-

299.15268

168.8

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

Heterocodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe