PubChemLite - Chembl56850 (C20H15Br2F2N5O2)

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=C(C=C4Br)Br

InChI

InChI=1S/C20H15Br2F2N5O2/c1-11(29-10-26-18-14(19(29)30)4-12(21)5-16(18)22)20(31,7-28-9-25-8-27-28)15-3-2-13(23)6-17(15)24/h2-6,8-11,31H,7H2,1H3/t11-,20-/m1/s1

InChIKey

GAUNGVMJFMECAI-BIBXISHDSA-N

Compound name

6,8-dibromo-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-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]+	553.96333	195.2
[M+Na]+	575.94527	206.7
[M-H]-	551.94877	200.7
[M+NH4]+	570.98987	202.7
[M+K]+	591.91921	190.7
[M+H-H2O]+	535.95331	200.4
[M+HCOO]-	597.95425	203.0
[M+CH3COO]-	611.96990	204.6
[M+Na-2H]-	573.93072	198.4
[M]+	552.95550	229.7
[M]-	552.95660	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.96333

195.2

[M+Na]+

575.94527

206.7

[M-H]-

551.94877

200.7

[M+NH4]+

570.98987

202.7

[M+K]+

591.91921

190.7

[M+H-H2O]+

535.95331

200.4

[M+HCOO]-

597.95425

203.0

[M+CH3COO]-

611.96990

204.6

[M+Na-2H]-

573.93072

198.4

[M]+

552.95550

229.7

[M]-

552.95660

229.7

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

Chembl56850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe