CID 39615

Brn 1046540

Structural Information

Molecular Formula

C₂₀H₁₇NO₆

SMILES

CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=C(C=C4)OC)OCO3)CC(=O)O

InChI

InChI=1S/C20H17NO6/c1-11-14(8-19(22)23)15-7-17-18(27-10-26-17)9-16(15)21(11)20(24)12-3-5-13(25-2)6-4-12/h3-7,9H,8,10H2,1-2H3,(H,22,23)

InChIKey

ZEQBURZLVOHZFU-UHFFFAOYSA-N

Compound name

2-[5-(4-methoxybenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.1056 Da
Monoisotopic Mass: 3.5
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]+	368.112876	183.5
[M+Na]+	390.094818	193.2
[M-H]-	366.098324	192.3
[M+NH4]+	385.139423	196.9
[M+K]+	406.068758	192.0
[M+H-H2O]+	350.102860	177.6
[M+HCOO]-	412.103801	201.5
[M+CH3COO]-	426.119451	214.6
[M+Na-2H]-	388.080266	184.1
[M]+	367.10505142	191.6
[M]-	367.10614858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.