PubChemLite - Chembl57447 (C30H28F2N8O4)

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)N5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C30H28F2N8O4/c1-20(30(42,16-38-18-33-17-35-38)26-9-2-21(31)14-27(26)32)39-19-34-28-15-24(7-8-25(28)29(39)41)37-12-10-36(11-13-37)22-3-5-23(6-4-22)40(43)44/h2-9,14-15,17-20,42H,10-13,16H2,1H3/t20-,30-/m1/s1

InChIKey

PTSHRJYYCMNCJE-PRAQEBQASA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-(4-nitrophenyl)piperazin-1-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]+	603.22743	237.5
[M+Na]+	625.20937	240.9
[M-H]-	601.21287	242.2
[M+NH4]+	620.25397	229.9
[M+K]+	641.18331	227.3
[M+H-H2O]+	585.21741	224.0
[M+HCOO]-	647.21835	242.0
[M+CH3COO]-	661.23400	251.2
[M+Na-2H]-	623.19482	240.4
[M]+	602.21960	231.4
[M]-	602.22070	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.22743

237.5

[M+Na]+

625.20937

240.9

[M-H]-

601.21287

242.2

[M+NH4]+

620.25397

229.9

[M+K]+

641.18331

227.3

[M+H-H2O]+

585.21741

224.0

[M+HCOO]-

647.21835

242.0

[M+CH3COO]-

661.23400

251.2

[M+Na-2H]-

623.19482

240.4

[M]+

602.21960

231.4

[M]-

602.22070

231.4

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

Chembl57447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe