PubChemLite - Chembl53820 (C25H20F2N6O3S)

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(=O)N

InChI

InChI=1S/C25H20F2N6O3S/c1-14(25(36,10-32-12-29-11-31-32)18-7-6-17(26)8-19(18)27)33-13-30-20-9-21(37-22(20)24(33)35)15-2-4-16(5-3-15)23(28)34/h2-9,11-14,36H,10H2,1H3,(H2,28,34)/t14-,25-/m1/s1

InChIKey

MQFRORZXSHIHCX-DLUDVSRJSA-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]benzamide

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]+	523.13582	219.0
[M+Na]+	545.11776	229.1
[M-H]-	521.12126	225.2
[M+NH4]+	540.16236	222.2
[M+K]+	561.09170	221.1
[M+H-H2O]+	505.12580	208.2
[M+HCOO]-	567.12674	228.0
[M+CH3COO]-	581.14239	225.7
[M+Na-2H]-	543.10321	216.2
[M]+	522.12799	222.1
[M]-	522.12909	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.13582

219.0

[M+Na]+

545.11776

229.1

[M-H]-

521.12126

225.2

[M+NH4]+

540.16236

222.2

[M+K]+

561.09170

221.1

[M+H-H2O]+

505.12580

208.2

[M+HCOO]-

567.12674

228.0

[M+CH3COO]-

581.14239

225.7

[M+Na-2H]-

543.10321

216.2

[M]+

522.12799

222.1

[M]-

522.12909

222.1

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

Chembl53820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe