PubChemLite - Schembl5013692 (C20H23FN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23FN4O6/c1-20(2)19-24-14(15(27)18(30)25(19)6-8-31-20)17(29)23-10-11-3-4-12(21)9-13(11)16(28)22-5-7-26/h3-4,9,26-27H,5-8,10H2,1-2H3,(H,22,28)(H,23,29)

InChIKey

NTQJGIZIRNLSRZ-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-hydroxyethylcarbamoyl)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]+	435.16744	201.3
[M+Na]+	457.14938	208.0
[M-H]-	433.15288	203.3
[M+NH4]+	452.19398	207.9
[M+K]+	473.12332	205.3
[M+H-H2O]+	417.15742	191.0
[M+HCOO]-	479.15836	214.3
[M+CH3COO]-	493.17401	231.5
[M+Na-2H]-	455.13483	203.1
[M]+	434.15961	202.0
[M]-	434.16071	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16744

201.3

[M+Na]+

457.14938

208.0

[M-H]-

433.15288

203.3

[M+NH4]+

452.19398

207.9

[M+K]+

473.12332

205.3

[M+H-H2O]+

417.15742

191.0

[M+HCOO]-

479.15836

214.3

[M+CH3COO]-

493.17401

231.5

[M+Na-2H]-

455.13483

203.1

[M]+

434.15961

202.0

[M]-

434.16071

202.0

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

Schembl5013692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe