PubChemLite - Schembl6445164 (C23H17FN6O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC=N5

InChI

InChI=1S/C23H17FN6O6/c24-17-5-4-15(21-26-12-36-27-21)19-18(17)16(11-25-19)20(31)23(33)29-8-6-28(7-9-29)22(32)13-2-1-3-14(10-13)30(34)35/h1-5,10-12,25H,6-9H2

InChIKey

FGVUHXIKDHKAGM-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethane-1,2-dione

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]+	493.12663	206.0
[M+Na]+	515.10857	209.6
[M-H]-	491.11207	212.9
[M+NH4]+	510.15317	206.2
[M+K]+	531.08251	201.4
[M+H-H2O]+	475.11661	197.9
[M+HCOO]-	537.11755	216.9
[M+CH3COO]-	551.13320	228.3
[M+Na-2H]-	513.09402	205.9
[M]+	492.11880	202.3
[M]-	492.11990	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.12663

206.0

[M+Na]+

515.10857

209.6

[M-H]-

491.11207

212.9

[M+NH4]+

510.15317

206.2

[M+K]+

531.08251

201.4

[M+H-H2O]+

475.11661

197.9

[M+HCOO]-

537.11755

216.9

[M+CH3COO]-

551.13320

228.3

[M+Na-2H]-

513.09402

205.9

[M]+

492.11880

202.3

[M]-

492.11990

202.3

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

Schembl6445164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe