PubChemLite - Schembl6445942 (C25H20FN5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20FN5O6/c26-17-7-6-15(23-28-18(37-29-23)12-19(32)33)21-20(17)16(13-27-21)22(34)25(36)31-10-8-30(9-11-31)24(35)14-4-2-1-3-5-14/h1-7,13,27H,8-12H2,(H,32,33)

InChIKey

PQTJCNHULWXEAU-UHFFFAOYSA-N

Compound name

2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1,2,4-oxadiazol-5-yl]acetic acid

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]+	506.14705	211.8
[M+Na]+	528.12899	216.8
[M-H]-	504.13249	217.3
[M+NH4]+	523.17359	211.9
[M+K]+	544.10293	212.4
[M+H-H2O]+	488.13703	200.2
[M+HCOO]-	550.13797	219.4
[M+CH3COO]-	564.15362	217.1
[M+Na-2H]-	526.11444	205.8
[M]+	505.13922	210.8
[M]-	505.14032	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14705

211.8

[M+Na]+

528.12899

216.8

[M-H]-

504.13249

217.3

[M+NH4]+

523.17359

211.9

[M+K]+

544.10293

212.4

[M+H-H2O]+

488.13703

200.2

[M+HCOO]-

550.13797

219.4

[M+CH3COO]-

564.15362

217.1

[M+Na-2H]-

526.11444

205.8

[M]+

505.13922

210.8

[M]-

505.14032

210.8

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

Schembl6445942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe