PubChemLite - Schembl6442499 (C20H16FN7O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CO2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNN=N5

InChI

InChI=1S/C20H16FN7O4/c21-13-4-3-11(18-23-25-26-24-18)16-15(13)12(10-22-16)17(29)20(31)28-7-5-27(6-8-28)19(30)14-2-1-9-32-14/h1-4,9-10,22H,5-8H2,(H,23,24,25,26)

InChIKey

HXIKYMJRGNFTJW-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(2H-tetrazol-5-yl)-1H-indol-3-yl]-2-[4-(furan-2-carbonyl)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]+	438.13208	193.0
[M+Na]+	460.11402	200.7
[M-H]-	436.11752	197.7
[M+NH4]+	455.15862	195.7
[M+K]+	476.08796	195.8
[M+H-H2O]+	420.12206	181.9
[M+HCOO]-	482.12300	202.7
[M+CH3COO]-	496.13865	200.0
[M+Na-2H]-	458.09947	187.8
[M]+	437.12425	192.1
[M]-	437.12535	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.13208

193.0

[M+Na]+

460.11402

200.7

[M-H]-

436.11752

197.7

[M+NH4]+

455.15862

195.7

[M+K]+

476.08796

195.8

[M+H-H2O]+

420.12206

181.9

[M+HCOO]-

482.12300

202.7

[M+CH3COO]-

496.13865

200.0

[M+Na-2H]-

458.09947

187.8

[M]+

437.12425

192.1

[M]-

437.12535

192.1

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

Schembl6442499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe