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

literature stripe

Patent stripe

patents stripe