CID 5463858

Hydromorphinol

Structural Information

Molecular Formula
C17H21NO4
SMILES
CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O
InChI
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
InChIKey
AABLHGPVOULICI-BRJGLHKUSA-N
Compound name
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

919
Patents

303.14706 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 169.1
[M+Na]+ 326.13628 179.4
[M+NH4]+ 321.18088 180.8
[M+K]+ 342.11022 172.0
[M-H]- 302.13978 171.0
[M+Na-2H]- 324.12173 169.7
[M]+ 303.14651 171.3
[M]- 303.14761 171.3
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