PubChemLite - Chembl300758 (C27H24F2N6O2)

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)NCC5=CC=CC=C5

InChI

InChI=1S/C27H24F2N6O2/c1-18(27(37,14-34-16-30-15-33-34)23-10-7-20(28)11-24(23)29)35-17-32-25-12-21(8-9-22(25)26(35)36)31-13-19-5-3-2-4-6-19/h2-12,15-18,31,37H,13-14H2,1H3/t18-,27-/m1/s1

InChIKey

JSMCWNQVDOMBIX-DNOBIOAJSA-N

Compound name

7-(benzylamino)-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]+	503.20015	220.6
[M+Na]+	525.18209	228.7
[M-H]-	501.18559	225.0
[M+NH4]+	520.22669	221.3
[M+K]+	541.15603	218.9
[M+H-H2O]+	485.19013	205.3
[M+HCOO]-	547.19107	232.6
[M+CH3COO]-	561.20672	226.0
[M+Na-2H]-	523.16754	223.2
[M]+	502.19232	220.3
[M]-	502.19342	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20015

220.6

[M+Na]+

525.18209

228.7

[M-H]-

501.18559

225.0

[M+NH4]+

520.22669

221.3

[M+K]+

541.15603

218.9

[M+H-H2O]+

485.19013

205.3

[M+HCOO]-

547.19107

232.6

[M+CH3COO]-

561.20672

226.0

[M+Na-2H]-

523.16754

223.2

[M]+

502.19232

220.3

[M]-

502.19342

220.3

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

Chembl300758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe