PubChemLite - Chembl300113 (C26H21F2N5O2S)

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)SC5=CC=CC=C5

InChI

InChI=1S/C26H21F2N5O2S/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)36-19-5-3-2-4-6-19/h2-12,14-17,35H,13H2,1H3/t17-,26-/m1/s1

InChIKey

VALSSSROQJOSSB-WGDIFIGCSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-phenylsulfanylquinazolin-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]+	506.14568	219.6
[M+Na]+	528.12762	230.0
[M-H]-	504.13112	224.3
[M+NH4]+	523.17222	221.7
[M+K]+	544.10156	219.9
[M+H-H2O]+	488.13566	206.3
[M+HCOO]-	550.13660	227.1
[M+CH3COO]-	564.15225	225.8
[M+Na-2H]-	526.11307	219.8
[M]+	505.13785	222.2
[M]-	505.13895	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14568

219.6

[M+Na]+

528.12762

230.0

[M-H]-

504.13112

224.3

[M+NH4]+

523.17222

221.7

[M+K]+

544.10156

219.9

[M+H-H2O]+

488.13566

206.3

[M+HCOO]-

550.13660

227.1

[M+CH3COO]-

564.15225

225.8

[M+Na-2H]-

526.11307

219.8

[M]+

505.13785

222.2

[M]-

505.13895

222.2

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

Chembl300113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe