PubChemLite - Chembl58939 (C21H19F2N5O4S)

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)S(=O)(=O)C

InChI

InChI=1S/C21H19F2N5O4S/c1-13(28-12-25-19-8-15(33(2,31)32)4-5-16(19)20(28)29)21(30,9-27-11-24-10-26-27)17-6-3-14(22)7-18(17)23/h3-8,10-13,30H,9H2,1-2H3/t13-,21-/m1/s1

InChIKey

GBJIWOFWWDJKSX-LRTDBIEQSA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-methylsulfonylquinazolin-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]+	476.11986	211.8
[M+Na]+	498.10180	223.2
[M-H]-	474.10530	214.3
[M+NH4]+	493.14640	215.5
[M+K]+	514.07574	215.6
[M+H-H2O]+	458.10984	200.7
[M+HCOO]-	520.11078	218.8
[M+CH3COO]-	534.12643	230.1
[M+Na-2H]-	496.08725	213.7
[M]+	475.11203	216.1
[M]-	475.11313	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.11986

211.8

[M+Na]+

498.10180

223.2

[M-H]-

474.10530

214.3

[M+NH4]+

493.14640

215.5

[M+K]+

514.07574

215.6

[M+H-H2O]+

458.10984

200.7

[M+HCOO]-

520.11078

218.8

[M+CH3COO]-

534.12643

230.1

[M+Na-2H]-

496.08725

213.7

[M]+

475.11203

216.1

[M]-

475.11313

216.1

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

Chembl58939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe