PubChemLite - Schembl4036665 (C20H21FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4CCC4=O)C

InChI

InChI=1S/C20H21FN4O5/c1-20(2)19-23-15(16(27)18(29)25(19)7-8-30-20)17(28)22-10-11-3-4-12(21)9-13(11)24-6-5-14(24)26/h3-4,9,27H,5-8,10H2,1-2H3,(H,22,28)

InChIKey

ZAYNAGILDTUKKA-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-oxoazetidin-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	417.15688	201.6
[M+Na]+	439.13882	208.4
[M-H]-	415.14232	206.0
[M+NH4]+	434.18342	202.0
[M+K]+	455.11276	208.3
[M+H-H2O]+	399.14686	184.4
[M+HCOO]-	461.14780	212.3
[M+CH3COO]-	475.16345	229.8
[M+Na-2H]-	437.12427	201.6
[M]+	416.14905	209.9
[M]-	416.15015	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.15688

201.6

[M+Na]+

439.13882

208.4

[M-H]-

415.14232

206.0

[M+NH4]+

434.18342

202.0

[M+K]+

455.11276

208.3

[M+H-H2O]+

399.14686

184.4

[M+HCOO]-

461.14780

212.3

[M+CH3COO]-

475.16345

229.8

[M+Na-2H]-

437.12427

201.6

[M]+

416.14905

209.9

[M]-

416.15015

209.9

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

Schembl4036665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe