PubChemLite - Schembl6445359 (C24H20FN7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20FN7O5/c25-17-7-6-15(22-27-29-32(28-22)13-18(33)34)20-19(17)16(12-26-20)21(35)24(37)31-10-8-30(9-11-31)23(36)14-4-2-1-3-5-14/h1-7,12,26H,8-11,13H2,(H,33,34)

InChIKey

PSGSGVCMVYDZGI-UHFFFAOYSA-N

Compound name

2-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-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]+	506.15828	211.0
[M+Na]+	528.14022	216.3
[M-H]-	504.14372	213.8
[M+NH4]+	523.18482	209.8
[M+K]+	544.11416	209.8
[M+H-H2O]+	488.14826	198.3
[M+HCOO]-	550.14920	217.0
[M+CH3COO]-	564.16485	215.3
[M+Na-2H]-	526.12567	205.4
[M]+	505.15045	208.7
[M]-	505.15155	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15828

211.0

[M+Na]+

528.14022

216.3

[M-H]-

504.14372

213.8

[M+NH4]+

523.18482

209.8

[M+K]+

544.11416

209.8

[M+H-H2O]+

488.14826

198.3

[M+HCOO]-

550.14920

217.0

[M+CH3COO]-

564.16485

215.3

[M+Na-2H]-

526.12567

205.4

[M]+

505.15045

208.7

[M]-

505.15155

208.7

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

Schembl6445359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe