PubChemLite - Hydrocodone (C18H21NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

InChIKey

LLPOLZWFYMWNKH-CMKMFDCUSA-N

Compound name

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-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]+	300.15941	167.7
[M+Na]+	322.14135	174.5
[M-H]-	298.14485	171.9
[M+NH4]+	317.18595	188.0
[M+K]+	338.11529	171.0
[M+H-H2O]+	282.14939	159.2
[M+HCOO]-	344.15033	177.7
[M+CH3COO]-	358.16598	177.9
[M+Na-2H]-	320.12680	171.4
[M]+	299.15158	167.7
[M]-	299.15268	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.15941

167.7

[M+Na]+

322.14135

174.5

[M-H]-

298.14485

171.9

[M+NH4]+

317.18595

188.0

[M+K]+

338.11529

171.0

[M+H-H2O]+

282.14939

159.2

[M+HCOO]-

344.15033

177.7

[M+CH3COO]-

358.16598

177.9

[M+Na-2H]-

320.12680

171.4

[M]+

299.15158

167.7

[M]-

299.15268

167.7

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

Hydrocodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe