CID 12314029

(+)-pellotine

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

C[C@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)O

InChI

InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1

InChIKey

NKHMWHLJHODBEP-QMMMGPOBSA-N

Compound name

(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 237.13649 Da
Monoisotopic Mass: 1.8
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]+	238.143766	153.3
[M+Na]+	260.125708	162.4
[M-H]-	236.129214	155.6
[M+NH4]+	255.170313	171.2
[M+K]+	276.099648	160.0
[M+H-H2O]+	220.133750	146.9
[M+HCOO]-	282.134691	171.3
[M+CH3COO]-	296.150341	193.7
[M+Na-2H]-	258.111156	156.7
[M]+	237.13594142	155.6
[M]-	237.13703858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe