CID 5490677

Ketorfanol

Structural Information

Molecular Formula
C20H25NO2
SMILES
C1CC(=O)C[C@@]23[C@@H]1[C@@H](CC4=C2C(=CC=C4)O)N(CC3)CC5CC5
InChI
InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2/t16-,17+,20-/m0/s1
InChIKey
ORMBBVGVPWUEMQ-QKLQHJQFSA-N
Compound name
(1S,9R,10R)-17-(cyclopropylmethyl)-3-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

599
Patents

311.18854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 178.0
[M+Na]+ 334.17776 184.5
[M-H]- 310.18126 183.5
[M+NH4]+ 329.22236 190.0
[M+K]+ 350.15170 178.7
[M+H-H2O]+ 294.18580 168.8
[M+HCOO]- 356.18674 187.6
[M+CH3COO]- 370.20239 186.1
[M+Na-2H]- 332.16321 180.4
[M]+ 311.18799 174.1
[M]- 311.18909 174.1
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.