PubChemLite - Azidocodeine (C18H22N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H22N4O2/c1-22-8-7-18-11-4-5-12(20-21-19)17(18)24-16-14(23-2)6-3-10(15(16)18)9-13(11)22/h3,6,11-13,17H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1

InChIKey

HHODTHJTFYCYHK-KEMUOJQUSA-N

Compound name

(4R,4aR,7R,7aR,12bS)-7-azido-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	327.18158	169.8
[M+Na]+	349.16352	173.9
[M-H]-	325.16702	175.8
[M+NH4]+	344.20812	188.5
[M+K]+	365.13746	166.4
[M+H-H2O]+	309.17156	164.3
[M+HCOO]-	371.17250	186.0
[M+CH3COO]-	385.18815	217.3
[M+Na-2H]-	347.14897	178.5
[M]+	326.17375	166.9
[M]-	326.17485	166.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.18158

169.8

[M+Na]+

349.16352

173.9

[M-H]-

325.16702

175.8

[M+NH4]+

344.20812

188.5

[M+K]+

365.13746

166.4

[M+H-H2O]+

309.17156

164.3

[M+HCOO]-

371.17250

186.0

[M+CH3COO]-

385.18815

217.3

[M+Na-2H]-

347.14897

178.5

[M]+

326.17375

166.9

[M]-

326.17485

166.9

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

Azidocodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe