CID 78385221

Annocherine b

Structural Information

Molecular Formula

C₁₈H₁₇NO₄

SMILES

COC1=C(C=C2C(=C1)C=CN=C2C(C3=CC=C(C=C3)O)OC)O

InChI

InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3

InChIKey

UGPTYMLHEHFVJS-UHFFFAOYSA-N

Compound name

1-[(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.11575 Da
Monoisotopic Mass: 2.7
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]+	312.123026	171.4
[M+Na]+	334.104968	179.6
[M-H]-	310.108474	175.6
[M+NH4]+	329.149573	184.4
[M+K]+	350.078908	175.5
[M+H-H2O]+	294.113010	162.8
[M+HCOO]-	356.113951	189.5
[M+CH3COO]-	370.129601	203.4
[M+Na-2H]-	332.090416	175.7
[M]+	311.11520142	174.1
[M]-	311.11629858	174.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.