PubChemLite - Schembl6446901 (C25H20FN5O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NOC=C5

InChI

InChI=1S/C25H20FN5O5/c26-18-7-6-16(23(33)28-19-8-13-36-29-19)21-20(18)17(14-27-21)22(32)25(35)31-11-9-30(10-12-31)24(34)15-4-2-1-3-5-15/h1-8,13-14,27H,9-12H2,(H,28,29,33)

InChIKey

JMKLBQIJBJMUKL-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,2-oxazol-3-yl)-1H-indole-7-carboxamide

Related CIDs

2D Structure

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]+	490.15212	208.9
[M+Na]+	512.13406	213.0
[M-H]-	488.13756	216.4
[M+NH4]+	507.17866	211.2
[M+K]+	528.10800	208.8
[M+H-H2O]+	472.14210	197.1
[M+HCOO]-	534.14304	220.2
[M+CH3COO]-	548.15869	214.9
[M+Na-2H]-	510.11951	204.7
[M]+	489.14429	206.7
[M]-	489.14539	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.15212

208.9

[M+Na]+

512.13406

213.0

[M-H]-

488.13756

216.4

[M+NH4]+

507.17866

211.2

[M+K]+

528.10800

208.8

[M+H-H2O]+

472.14210

197.1

[M+HCOO]-

534.14304

220.2

[M+CH3COO]-

548.15869

214.9

[M+Na-2H]-

510.11951

204.7

[M]+

489.14429

206.7

[M]-

489.14539

206.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6446901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe