CID 11483103

Sempervilam

Structural Information

Molecular Formula

C₁₉H₁₆N₂O

SMILES

C1CCC2=C(C1)C=C3C4=C(C=CN3C2=O)C5=CC=CC=C5N4

InChI

InChI=1S/C19H16N2O/c22-19-13-6-2-1-5-12(13)11-17-18-15(9-10-21(17)19)14-7-3-4-8-16(14)20-18/h3-4,7-11,20H,1-2,5-6H2

InChIKey

DXBKHLCWCLNLMS-UHFFFAOYSA-N

Compound name

16,17,18,19-tetrahydro-3H-yohimban-14-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.12625 Da
Monoisotopic Mass: 3.3
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]+	289.133526	164.0
[M+Na]+	311.115468	175.6
[M-H]-	287.118974	168.1
[M+NH4]+	306.160073	182.3
[M+K]+	327.089408	167.2
[M+H-H2O]+	271.123510	155.2
[M+HCOO]-	333.124451	181.0
[M+CH3COO]-	347.140101	175.6
[M+Na-2H]-	309.100916	172.0
[M]+	288.12570142	164.4
[M]-	288.12679858	164.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.