PubChemLite - Chembl417928 (C22H21F3N6O2)

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(C)C

InChI

InChI=1S/C22H21F3N6O2/c1-13(31-12-27-19-8-20(29(2)3)18(25)7-15(19)21(31)32)22(33,9-30-11-26-10-28-30)16-5-4-14(23)6-17(16)24/h4-8,10-13,33H,9H2,1-3H3/t13-,22-/m1/s1

InChIKey

ZPXNIJUEXSQGDN-MCMMXHMISA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(dimethylamino)-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]+	459.17510	209.7
[M+Na]+	481.15704	220.2
[M-H]-	457.16054	212.0
[M+NH4]+	476.20164	213.9
[M+K]+	497.13098	212.7
[M+H-H2O]+	441.16508	195.3
[M+HCOO]-	503.16602	222.0
[M+CH3COO]-	517.18167	237.9
[M+Na-2H]-	479.14249	210.4
[M]+	458.16727	211.3
[M]-	458.16837	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17510

209.7

[M+Na]+

481.15704

220.2

[M-H]-

457.16054

212.0

[M+NH4]+

476.20164

213.9

[M+K]+

497.13098

212.7

[M+H-H2O]+

441.16508

195.3

[M+HCOO]-

503.16602

222.0

[M+CH3COO]-

517.18167

237.9

[M+Na-2H]-

479.14249

210.4

[M]+

458.16727

211.3

[M]-

458.16837

211.3

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

Chembl417928

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe