CID 70037250

Naltrexone impurity c

Structural Information

Molecular Formula
C20H23NO4
SMILES
C=CCCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI
InChI=1S/C20H23NO4/c1-2-3-9-21-10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h2,4-5,15,18,22,24H,1,3,6-11H2/t15-,18+,19+,20-/m1/s1
InChIKey
AGAIYDYACAKVRE-XFWGSAIBSA-N
Compound name
(4R,4aS,7aR,12bS)-3-but-3-enyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

341.16272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17000 180.8
[M+Na]+ 364.15194 191.1
[M+NH4]+ 359.19654 191.8
[M+K]+ 380.12588 182.6
[M-H]- 340.15544 182.6
[M+Na-2H]- 362.13739 181.1
[M]+ 341.16217 182.9
[M]- 341.16327 182.9
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

patents stripe