Azidomorphine (C17H20N4O2)

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](CC4)N=[N+]=[N-]

InChI

InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1

InChIKey

KZOKOEQTKWBKOK-XHQKLZHNSA-N

Compound name

(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-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]+	313.165906	164.5
[M+Na]+	335.147848	168.8
[M-H]-	311.151354	169.4
[M+NH4]+	330.192453	183.2
[M+K]+	351.121788	160.7
[M+H-H2O]+	295.155890	159.6
[M+HCOO]-	357.156831	179.6
[M+CH3COO]-	371.172481	211.9
[M+Na-2H]-	333.133296	173.6
[M]+	312.15808142	159.7
[M]-	312.15917858	159.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.165906

164.5

[M+Na]+

335.147848

168.8

[M-H]-

311.151354

169.4

[M+NH4]+

330.192453

183.2

[M+K]+

351.121788

160.7

[M+H-H2O]+

295.155890

159.6

[M+HCOO]-

357.156831

179.6

[M+CH3COO]-

371.172481

211.9

[M+Na-2H]-

333.133296

173.6

[M]+

312.15808142

159.7

[M]-

312.15917858

159.7

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

Azidomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe