CID 9971176

Nornalmefene

Structural Information

Molecular Formula
C17H19NO3
SMILES
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3)O
InChI
InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1
InChIKey
QUXLQAACGCFFEX-ISWURRPUSA-N
Compound name
(4R,4aS,7aS,12bS)-7-methylidene-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

285.1365 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 164.6
[M+Na]+ 308.12572 171.3
[M-H]- 284.12922 165.1
[M+NH4]+ 303.17032 185.3
[M+K]+ 324.09966 165.6
[M+H-H2O]+ 268.13376 157.2
[M+HCOO]- 330.13470 170.5
[M+CH3COO]- 344.15035 173.5
[M+Na-2H]- 306.11117 169.5
[M]+ 285.13595 159.6
[M]- 285.13705 159.6
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.