PubChemLite - 7-(2,2-difluoroethoxy)-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one (C22H19F4N5O3)

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)OCC(F)F

InChI

InChI=1S/C22H19F4N5O3/c1-13(22(33,9-30-11-27-10-29-30)17-5-2-14(23)6-18(17)24)31-12-28-19-7-15(34-8-20(25)26)3-4-16(19)21(31)32/h2-7,10-13,20,33H,8-9H2,1H3/t13-,22-/m1/s1

InChIKey

BEQBSEYYXHPSSV-MCMMXHMISA-N

Compound name

7-(2,2-difluoroethoxy)-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]+	478.14968	210.2
[M+Na]+	500.13162	220.1
[M-H]-	476.13512	209.4
[M+NH4]+	495.17622	212.8
[M+K]+	516.10556	212.0
[M+H-H2O]+	460.13966	195.0
[M+HCOO]-	522.14060	219.1
[M+CH3COO]-	536.15625	234.1
[M+Na-2H]-	498.11707	210.0
[M]+	477.14185	210.5
[M]-	477.14295	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14968

210.2

[M+Na]+

500.13162

220.1

[M-H]-

476.13512

209.4

[M+NH4]+

495.17622

212.8

[M+K]+

516.10556

212.0

[M+H-H2O]+

460.13966

195.0

[M+HCOO]-

522.14060

219.1

[M+CH3COO]-

536.15625

234.1

[M+Na-2H]-

498.11707

210.0

[M]+

477.14185

210.5

[M]-

477.14295

210.5

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

7-(2,2-difluoroethoxy)-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe