CID 3056354

1,1-dimethyl-3-ethyl-1'-pentylspiro(1h-2-benzopyran-4(3h),4'-piperidin)-6-ol hydrobromide

Structural Information

Molecular Formula

C₂₂H₃₅NO₂

SMILES

CCCCCN1CCC2(CC1)C(OC(C3=C2C=C(C=C3)O)(C)C)CC

InChI

InChI=1S/C22H35NO2/c1-5-7-8-13-23-14-11-22(12-15-23)19-16-17(24)9-10-18(19)21(3,4)25-20(22)6-2/h9-10,16,20,24H,5-8,11-15H2,1-4H3

InChIKey

WCCBATQOQNFYQV-UHFFFAOYSA-N

Compound name

3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 345.26678 Da
Monoisotopic Mass: 4.9
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]+	346.274056	188.0
[M+Na]+	368.255998	193.4
[M-H]-	344.259504	191.2
[M+NH4]+	363.300603	203.7
[M+K]+	384.229938	189.5
[M+H-H2O]+	328.264040	179.5
[M+HCOO]-	390.264981	198.6
[M+CH3COO]-	404.280631	213.8
[M+Na-2H]-	366.241446	190.0
[M]+	345.26623142	186.4
[M]-	345.26732858	186.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.