PubChemLite - Schembl13917228 (C22H21FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=CNC(=O)C=C4)C

InChI

InChI=1S/C22H21FN4O5/c1-22(2)21-26-17(18(29)20(31)27(21)7-8-32-22)19(30)25-11-12-3-5-14(23)9-15(12)13-4-6-16(28)24-10-13/h3-6,9-10,29H,7-8,11H2,1-2H3,(H,24,28)(H,25,30)

InChIKey

BXVUUZANUMMUQC-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(6-oxo-1H-pyridin-3-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]+	441.15688	206.5
[M+Na]+	463.13882	215.6
[M-H]-	439.14232	210.8
[M+NH4]+	458.18342	211.4
[M+K]+	479.11276	210.2
[M+H-H2O]+	423.14686	193.9
[M+HCOO]-	485.14780	218.2
[M+CH3COO]-	499.16345	213.7
[M+Na-2H]-	461.12427	208.6
[M]+	440.14905	205.9
[M]-	440.15015	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15688

206.5

[M+Na]+

463.13882

215.6

[M-H]-

439.14232

210.8

[M+NH4]+

458.18342

211.4

[M+K]+

479.11276

210.2

[M+H-H2O]+

423.14686

193.9

[M+HCOO]-

485.14780

218.2

[M+CH3COO]-

499.16345

213.7

[M+Na-2H]-

461.12427

208.6

[M]+

440.14905

205.9

[M]-

440.15015

205.9

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

Schembl13917228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe