PubChemLite - Chembl299891 (C25H18F2N6O2S)

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)SC(=C4)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C25H18F2N6O2S/c1-15(25(35,11-32-13-29-12-31-32)19-7-6-18(26)8-20(19)27)33-14-30-21-9-22(36-23(21)24(33)34)17-4-2-16(10-28)3-5-17/h2-9,12-15,35H,11H2,1H3/t15-,25-/m1/s1

InChIKey

XZAUSEKDVIYQTJ-SGANQWHYSA-N

Compound name

4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

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]+	505.12528	220.4
[M+Na]+	527.10722	232.7
[M-H]-	503.11072	222.6
[M+NH4]+	522.15182	223.3
[M+K]+	543.08116	222.4
[M+H-H2O]+	487.11526	201.7
[M+HCOO]-	549.11620	225.8
[M+CH3COO]-	563.13185	225.2
[M+Na-2H]-	525.09267	216.2
[M]+	504.11745	217.8
[M]-	504.11855	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12528

220.4

[M+Na]+

527.10722

232.7

[M-H]-

503.11072

222.6

[M+NH4]+

522.15182

223.3

[M+K]+

543.08116

222.4

[M+H-H2O]+

487.11526

201.7

[M+HCOO]-

549.11620

225.8

[M+CH3COO]-

563.13185

225.2

[M+Na-2H]-

525.09267

216.2

[M]+

504.11745

217.8

[M]-

504.11855

217.8

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

Chembl299891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe