PubChemLite - Schembl5011947 (C21H25FN4O5)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC)CC

InChI

InChI=1S/C21H25FN4O5/c1-4-21(5-2)20-25-15(16(27)19(30)26(20)8-9-31-21)18(29)24-11-12-6-7-13(22)10-14(12)17(28)23-3/h6-7,10,27H,4-5,8-9,11H2,1-3H3,(H,23,28)(H,24,29)

InChIKey

UCULMFRTTVDHQW-UHFFFAOYSA-N

Compound name

9,9-diethyl-N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-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]+	433.18818	203.4
[M+Na]+	455.17012	210.3
[M-H]-	431.17362	206.5
[M+NH4]+	450.21472	210.8
[M+K]+	471.14406	207.3
[M+H-H2O]+	415.17816	192.7
[M+HCOO]-	477.17910	217.3
[M+CH3COO]-	491.19475	233.9
[M+Na-2H]-	453.15557	204.7
[M]+	432.18035	204.7
[M]-	432.18145	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18818

203.4

[M+Na]+

455.17012

210.3

[M-H]-

431.17362

206.5

[M+NH4]+

450.21472

210.8

[M+K]+

471.14406

207.3

[M+H-H2O]+

415.17816

192.7

[M+HCOO]-

477.17910

217.3

[M+CH3COO]-

491.19475

233.9

[M+Na-2H]-

453.15557

204.7

[M]+

432.18035

204.7

[M]-

432.18145

204.7

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

Schembl5011947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe