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
6
Annotation Hits

1
References

1085
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 168.5
[M+Na]+ 326.13628 175.6
[M-H]- 302.13978 169.3
[M+NH4]+ 321.18088 188.9
[M+K]+ 342.11022 171.3
[M+H-H2O]+ 286.14432 161.4
[M+HCOO]- 348.14526 174.3
[M+CH3COO]- 362.16091 177.6
[M+Na-2H]- 324.12173 173.3
[M]+ 303.14651 166.2
[M]- 303.14761 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.