CID 65899

Isomolpan

Structural Information

Molecular Formula

C₁₅H₂₁NO₂

SMILES

CCCN1CCC[C@@H]2[C@@H]1COC3=C2C=C(C=C3)O

InChI

InChI=1S/C15H21NO2/c1-2-7-16-8-3-4-12-13-9-11(17)5-6-15(13)18-10-14(12)16/h5-6,9,12,14,17H,2-4,7-8,10H2,1H3/t12-,14-/m0/s1

InChIKey

GSLWRDKYYIQKIM-JSGCOSHPSA-N

Compound name

(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 92
Patents: 247.15723 Da
Monoisotopic Mass: 2.9
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]+	248.164506	157.2
[M+Na]+	270.146448	163.1
[M-H]-	246.149954	159.4
[M+NH4]+	265.191053	173.4
[M+K]+	286.120388	160.0
[M+H-H2O]+	230.154490	149.6
[M+HCOO]-	292.155431	170.2
[M+CH3COO]-	306.171081	167.5
[M+Na-2H]-	268.131896	162.6
[M]+	247.15668142	154.2
[M]-	247.15777858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.