PubChemLite - Schembl13917221 (C20H23FN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23FN4O6/c1-20(2)18-23-14(15(26)17(28)25(18)7-8-30-20)16(27)22-10-11-5-6-12(21)9-13(11)31-19(29)24(3)4/h5-6,9,26H,7-8,10H2,1-4H3,(H,22,27)

InChIKey

IRBIBFQHJNBUEY-UHFFFAOYSA-N

Compound name

[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl] N,N-dimethylcarbamate

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	200.6
[M+Na]+	457.14938	207.9
[M-H]-	433.15288	205.4
[M+NH4]+	452.19398	208.5
[M+K]+	473.12332	207.3
[M+H-H2O]+	417.15742	190.0
[M+HCOO]-	479.15836	215.6
[M+CH3COO]-	493.17401	235.8
[M+Na-2H]-	455.13483	202.1
[M]+	434.15961	204.1
[M]-	434.16071	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16744

200.6

[M+Na]+

457.14938

207.9

[M-H]-

433.15288

205.4

[M+NH4]+

452.19398

208.5

[M+K]+

473.12332

207.3

[M+H-H2O]+

417.15742

190.0

[M+HCOO]-

479.15836

215.6

[M+CH3COO]-

493.17401

235.8

[M+Na-2H]-

455.13483

202.1

[M]+

434.15961

204.1

[M]-

434.16071

204.1

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

Schembl13917221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe