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
2
Annotation Hits

0
References

608
Patents

311.18854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.195816 178.0
[M+Na]+ 334.177758 184.5
[M-H]- 310.181264 183.5
[M+NH4]+ 329.222363 190.0
[M+K]+ 350.151698 178.7
[M+H-H2O]+ 294.185800 168.8
[M+HCOO]- 356.186741 187.6
[M+CH3COO]- 370.202391 186.1
[M+Na-2H]- 332.163206 180.4
[M]+ 311.18799142 174.1
[M]- 311.18908858 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

patents stripe