CID 3638

Hydrastinine

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CN1CCC2=CC3=C(C=C2C1O)OCO3

InChI

InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3

InChIKey

YOJQZPVUNUQTDF-UHFFFAOYSA-N

Compound name

6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 893
Patents: 207.08954 Da
Monoisotopic Mass: 1.1
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]+	208.096816	142.1
[M+Na]+	230.078758	150.8
[M-H]-	206.082264	146.2
[M+NH4]+	225.123363	160.6
[M+K]+	246.052698	150.0
[M+H-H2O]+	190.086800	136.5
[M+HCOO]-	252.087741	158.0
[M+CH3COO]-	266.103391	155.0
[M+Na-2H]-	228.064206	148.6
[M]+	207.08899142	142.2
[M]-	207.09008858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe