PubChemLite - Chembl52023 (C25H21F2N5O2S2)

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)SC

InChI

InChI=1S/C25H21F2N5O2S2/c1-15(25(34,11-31-13-28-12-30-31)19-8-5-17(26)9-20(19)27)32-14-29-21-10-22(36-23(21)24(32)33)16-3-6-18(35-2)7-4-16/h3-10,12-15,34H,11H2,1-2H3/t15-,25-/m1/s1

InChIKey

KDINDXDJDXFMIB-SGANQWHYSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-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]+	526.11778	218.9
[M+Na]+	548.09972	231.5
[M-H]-	524.10322	225.0
[M+NH4]+	543.14432	223.8
[M+K]+	564.07366	222.0
[M+H-H2O]+	508.10776	209.7
[M+HCOO]-	570.10870	223.9
[M+CH3COO]-	584.12435	226.2
[M+Na-2H]-	546.08517	215.2
[M]+	525.10995	224.7
[M]-	525.11105	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.11778

218.9

[M+Na]+

548.09972

231.5

[M-H]-

524.10322

225.0

[M+NH4]+

543.14432

223.8

[M+K]+

564.07366

222.0

[M+H-H2O]+

508.10776

209.7

[M+HCOO]-

570.10870

223.9

[M+CH3COO]-

584.12435

226.2

[M+Na-2H]-

546.08517

215.2

[M]+

525.10995

224.7

[M]-

525.11105

224.7

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

Chembl52023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe