PubChemLite - Chembl54359 (C20H17F3N6O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC(=C(C=C4C3=O)F)N

InChI

InChI=1S/C20H17F3N6O2/c1-11(29-10-26-18-6-17(24)16(23)5-13(18)19(29)30)20(31,7-28-9-25-8-27-28)14-3-2-12(21)4-15(14)22/h2-6,8-11,31H,7,24H2,1H3/t11-,20-/m1/s1

InChIKey

CZYUYVFMDOGOIE-BIBXISHDSA-N

Compound name

7-amino-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoroquinazolin-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]+	431.14378	202.1
[M+Na]+	453.12572	213.5
[M-H]-	429.12922	202.9
[M+NH4]+	448.17032	206.7
[M+K]+	469.09966	204.7
[M+H-H2O]+	413.13376	188.4
[M+HCOO]-	475.13470	214.0
[M+CH3COO]-	489.15035	209.4
[M+Na-2H]-	451.11117	203.4
[M]+	430.13595	201.0
[M]-	430.13705	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.14378

202.1

[M+Na]+

453.12572

213.5

[M-H]-

429.12922

202.9

[M+NH4]+

448.17032

206.7

[M+K]+

469.09966

204.7

[M+H-H2O]+

413.13376

188.4

[M+HCOO]-

475.13470

214.0

[M+CH3COO]-

489.15035

209.4

[M+Na-2H]-

451.11117

203.4

[M]+

430.13595

201.0

[M]-

430.13705

201.0

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

Chembl54359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe