PubChemLite - Chembl55896 (C22H20F3N5O3)

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=CC(=C4)OCCF

InChI

InChI=1S/C22H20F3N5O3/c1-14(30-13-27-20-9-16(33-7-6-23)3-4-17(20)21(30)31)22(32,10-29-12-26-11-28-29)18-5-2-15(24)8-19(18)25/h2-5,8-9,11-14,32H,6-7,10H2,1H3/t14-,22-/m1/s1

InChIKey

NRHFTNFHVXPOPZ-JLCFBVMHSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(2-fluoroethoxy)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]+	460.15910	208.9
[M+Na]+	482.14104	219.0
[M-H]-	458.14454	209.2
[M+NH4]+	477.18564	212.3
[M+K]+	498.11498	210.8
[M+H-H2O]+	442.14908	194.3
[M+HCOO]-	504.15002	219.7
[M+CH3COO]-	518.16567	230.7
[M+Na-2H]-	480.12649	210.1
[M]+	459.15127	210.6
[M]-	459.15237	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15910

208.9

[M+Na]+

482.14104

219.0

[M-H]-

458.14454

209.2

[M+NH4]+

477.18564

212.3

[M+K]+

498.11498

210.8

[M+H-H2O]+

442.14908

194.3

[M+HCOO]-

504.15002

219.7

[M+CH3COO]-

518.16567

230.7

[M+Na-2H]-

480.12649

210.1

[M]+

459.15127

210.6

[M]-

459.15237

210.6

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

Chembl55896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe