CID 278174

Yohimban-17-one

Structural Information

Molecular Formula

C₁₉H₂₂N₂O

SMILES

C1CC(=O)CC2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45

InChI

InChI=1S/C19H22N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-13,18,20H,5-11H2

InChIKey

LEXXFFUKMREIKL-UHFFFAOYSA-N

Compound name

3,11,12,14,15,16,17,19,20,21-decahydro-1H-yohimban-18-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 42
Patents: 294.17322 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.180496	168.0
[M+Na]+	317.162438	174.4
[M-H]-	293.165944	169.7
[M+NH4]+	312.207043	185.4
[M+K]+	333.136378	166.7
[M+H-H2O]+	277.170480	158.8
[M+HCOO]-	339.171421	177.6
[M+CH3COO]-	353.187071	176.7
[M+Na-2H]-	315.147886	170.8
[M]+	294.17267142	161.0
[M]-	294.17376858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe