PubChemLite - Chembl56220 (C22H21F2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)C(=O)N(C=N2)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)C

InChI

InChI=1S/C22H21F2N5O2/c1-13-6-14(2)20-17(7-13)21(30)29(12-26-20)15(3)22(31,9-28-11-25-10-27-28)18-5-4-16(23)8-19(18)24/h4-8,10-12,15,31H,9H2,1-3H3/t15-,22-/m1/s1

InChIKey

XHLFGGWEAAYUCN-IVZQSRNASA-N

Compound name

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dimethylquinazolin-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]+	426.17360	205.2
[M+Na]+	448.15554	216.6
[M-H]-	424.15904	207.3
[M+NH4]+	443.20014	210.5
[M+K]+	464.12948	208.1
[M+H-H2O]+	408.16358	192.0
[M+HCOO]-	470.16452	216.9
[M+CH3COO]-	484.18017	212.9
[M+Na-2H]-	446.14099	205.9
[M]+	425.16577	207.1
[M]-	425.16687	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.17360

205.2

[M+Na]+

448.15554

216.6

[M-H]-

424.15904

207.3

[M+NH4]+

443.20014

210.5

[M+K]+

464.12948

208.1

[M+H-H2O]+

408.16358

192.0

[M+HCOO]-

470.16452

216.9

[M+CH3COO]-

484.18017

212.9

[M+Na-2H]-

446.14099

205.9

[M]+

425.16577

207.1

[M]-

425.16687

207.1

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

Chembl56220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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