CID 5459346

Papaveroline

Structural Information

Molecular Formula

C₁₆H₁₃NO₄

SMILES

C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)O

InChI

InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2

InChIKey

MXQKCNCLQIHHJA-UHFFFAOYSA-N

Compound name

1-[(3,4-dihydroxyphenyl)methyl]isoquinoline-6,7-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 434
Patents: 283.08447 Da
Monoisotopic Mass: 2.6
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]+	284.091746	163.2
[M+Na]+	306.073688	172.7
[M-H]-	282.077194	165.4
[M+NH4]+	301.118293	176.3
[M+K]+	322.047628	166.8
[M+H-H2O]+	266.081730	155.7
[M+HCOO]-	328.082671	179.9
[M+CH3COO]-	342.098321	173.9
[M+Na-2H]-	304.059136	168.1
[M]+	283.08392142	162.7
[M]-	283.08501858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe