PubChemLite - Schembl13917561 (C21H21FN4O5)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1)C2=C(C=CC(=C2)F)CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C21H21FN4O5/c1-11-8-15(31-25-11)14-9-13(22)5-4-12(14)10-23-18(28)16-17(27)19(29)26-6-7-30-21(2,3)20(26)24-16/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,23,28)

InChIKey

DHTVIFLCTQNNNM-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(3-methyl-1,2-oxazol-5-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]+	429.15688	202.5
[M+Na]+	451.13882	212.4
[M-H]-	427.14232	209.4
[M+NH4]+	446.18342	209.5
[M+K]+	467.11276	209.3
[M+H-H2O]+	411.14686	191.5
[M+HCOO]-	473.14780	216.0
[M+CH3COO]-	487.16345	211.3
[M+Na-2H]-	449.12427	203.0
[M]+	428.14905	205.6
[M]-	428.15015	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15688

202.5

[M+Na]+

451.13882

212.4

[M-H]-

427.14232

209.4

[M+NH4]+

446.18342

209.5

[M+K]+

467.11276

209.3

[M+H-H2O]+

411.14686

191.5

[M+HCOO]-

473.14780

216.0

[M+CH3COO]-

487.16345

211.3

[M+Na-2H]-

449.12427

203.0

[M]+

428.14905

205.6

[M]-

428.15015

205.6

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

Schembl13917561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe