PubChemLite - Chembl323376 (C20H17F3N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](CN1C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F)N

InChI

InChI=1S/C20H17F3N4O3/c1-9-4-11(24)7-26(9)18-16(23)8-27-17(25-18)13(6-14(19(27)28)20(29)30)12-3-2-10(21)5-15(12)22/h2-3,5-6,8-9,11H,4,7,24H2,1H3,(H,29,30)/t9-,11-/m0/s1

InChIKey

SFFLDZRIMWVYDJ-ONGXEEELSA-N

Compound name

2-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

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]+	419.13255	198.9
[M+Na]+	441.11449	210.0
[M-H]-	417.11799	201.8
[M+NH4]+	436.15909	207.1
[M+K]+	457.08843	202.2
[M+H-H2O]+	401.12253	186.5
[M+HCOO]-	463.12347	211.4
[M+CH3COO]-	477.13912	207.0
[M+Na-2H]-	439.09994	194.1
[M]+	418.12472	195.2
[M]-	418.12582	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13255

198.9

[M+Na]+

441.11449

210.0

[M-H]-

417.11799

201.8

[M+NH4]+

436.15909

207.1

[M+K]+

457.08843

202.2

[M+H-H2O]+

401.12253

186.5

[M+HCOO]-

463.12347

211.4

[M+CH3COO]-

477.13912

207.0

[M+Na-2H]-

439.09994

194.1

[M]+

418.12472

195.2

[M]-

418.12582

195.2

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

Chembl323376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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