CID 5492713

Azidocodeine

Structural Information

Molecular Formula
C18H22N4O2
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

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 174.1
[M+Na]+ 349.16352 185.9
[M+NH4]+ 344.20812 185.7
[M+K]+ 365.13746 179.8
[M-H]- 325.16702 181.1
[M+Na-2H]- 347.14897 176.3
[M]+ 326.17375 177.8
[M]- 326.17485 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe