CID 5284594

Nalmefene

Structural Information

Molecular Formula
C21H25NO3
SMILES
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
InChI
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1
InChIKey
WJBLNOPPDWQMCH-MBPVOVBZSA-N
Compound name
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

460
References

19131
Patents

339.18344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 178.7
[M+Na]+ 362.17266 186.4
[M-H]- 338.17616 183.4
[M+NH4]+ 357.21726 192.8
[M+K]+ 378.14660 181.1
[M+H-H2O]+ 322.18070 170.8
[M+HCOO]- 384.18164 183.7
[M+CH3COO]- 398.19729 186.8
[M+Na-2H]- 360.15811 181.2
[M]+ 339.18289 178.3
[M]- 339.18399 178.3
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.