CID 507987

Schembl6441766

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NOC=N3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H21N5O5/c1-33-18-8-7-16(22-26-14-34-27-22)20-19(18)17(13-25-20)21(30)24(32)29-11-9-28(10-12-29)23(31)15-5-3-2-4-6-15/h2-8,13-14,25H,9-12H2,1H3

InChIKey

JFZQBUUHNDQEOS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 8
Patents: 459.15427 Da
Monoisotopic Mass: 2.2
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]+	460.16155	204.2
[M+Na]+	482.14349	209.7
[M-H]-	458.14699	211.7
[M+NH4]+	477.18809	206.9
[M+K]+	498.11743	205.6
[M+H-H2O]+	442.15153	192.6
[M+HCOO]-	504.15247	215.2
[M+CH3COO]-	518.16812	210.9
[M+Na-2H]-	480.12894	200.6
[M]+	459.15372	204.7
[M]-	459.15482	204.7

Literature stripe

Patent stripe