CID 5284596

Naloxone

Structural Information

Molecular Formula
C19H21NO4
SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
InChIKey
UZHSEJADLWPNLE-GRGSLBFTSA-N
Compound name
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

20846
References

63013
Patents

327.14706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 174.5
[M+Na]+ 350.13628 181.5
[M-H]- 326.13978 176.2
[M+NH4]+ 345.18088 194.2
[M+K]+ 366.11022 176.4
[M+H-H2O]+ 310.14432 166.7
[M+HCOO]- 372.14526 181.4
[M+CH3COO]- 386.16091 183.4
[M+Na-2H]- 348.12173 178.6
[M]+ 327.14651 172.9
[M]- 327.14761 172.9
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

No patent data available for this compound.