CID 11645570

Chembl557701

Structural Information

Molecular Formula

C₁₈H₁₇NO₅

SMILES

COC1=CC2=C(C=C1)C(=CN2)C(=O)C3=CC(=C(C(=C3)OC)O)OC

InChI

InChI=1S/C18H17NO5/c1-22-11-4-5-12-13(9-19-14(12)8-11)17(20)10-6-15(23-2)18(21)16(7-10)24-3/h4-9,19,21H,1-3H3

InChIKey

ZPZUSIUTOXRAIX-UHFFFAOYSA-N

Compound name

(4-hydroxy-3,5-dimethoxyphenyl)-(6-methoxy-1H-indol-3-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 327.1107 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]+	328.117976	173.5
[M+Na]+	350.099918	183.4
[M-H]-	326.103424	178.7
[M+NH4]+	345.144523	188.0
[M+K]+	366.073858	179.4
[M+H-H2O]+	310.107960	165.9
[M+HCOO]-	372.108901	194.1
[M+CH3COO]-	386.124551	205.6
[M+Na-2H]-	348.085366	175.5
[M]+	327.11015142	179.5
[M]-	327.11124858	179.5

Literature stripe

literature stripe

Patent stripe

patents stripe