CID 3032994

N-n-butylnorapomorphine hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₃NO₂

SMILES

CCCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O

InChI

InChI=1S/C20H23NO2/c1-2-3-10-21-11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23)19(14)15/h4-8,16,22-23H,2-3,9-12H2,1H3/t16-/m1/s1

InChIKey

KKOAATHEEIAHAL-MRXNPFEDSA-N

Compound name

(6aR)-6-butyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.17288 Da
Monoisotopic Mass: 3.6
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]+	310.180156	174.8
[M+Na]+	332.162098	181.6
[M-H]-	308.165604	175.6
[M+NH4]+	327.206703	190.4
[M+K]+	348.136038	175.1
[M+H-H2O]+	292.170140	166.4
[M+HCOO]-	354.171081	186.3
[M+CH3COO]-	368.186731	183.7
[M+Na-2H]-	330.147546	179.2
[M]+	309.17233142	173.7
[M]-	309.17342858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.