PubChemLite - Chembl57025 (C26H21F2N5O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H21F2N5O4S/c1-17(26(35,13-32-15-29-14-31-32)22-10-7-18(27)11-23(22)28)33-16-30-24-12-20(8-9-21(24)25(33)34)38(36,37)19-5-3-2-4-6-19/h2-12,14-17,35H,13H2,1H3/t17-,26-/m1/s1

InChIKey

DTAJANOFJYCXKU-WGDIFIGCSA-N

Compound name

7-(benzenesulfonyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one

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]+	538.13551	226.8
[M+Na]+	560.11745	236.8
[M-H]-	536.12095	231.8
[M+NH4]+	555.16205	227.1
[M+K]+	576.09139	228.1
[M+H-H2O]+	520.12549	214.0
[M+HCOO]-	582.12643	233.1
[M+CH3COO]-	596.14208	232.4
[M+Na-2H]-	558.10290	228.8
[M]+	537.12768	229.8
[M]-	537.12878	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13551

226.8

[M+Na]+

560.11745

236.8

[M-H]-

536.12095

231.8

[M+NH4]+

555.16205

227.1

[M+K]+

576.09139

228.1

[M+H-H2O]+

520.12549

214.0

[M+HCOO]-

582.12643

233.1

[M+CH3COO]-

596.14208

232.4

[M+Na-2H]-

558.10290

228.8

[M]+

537.12768

229.8

[M]-

537.12878

229.8

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

Chembl57025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe