PubChemLite - Schembl13917415 (C21H25FN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25FN4O6/c1-21(2)20-24-16(17(28)19(30)26(20)7-8-32-21)18(29)23-10-12-5-6-13(22)9-14(12)31-11-15(27)25(3)4/h5-6,9,28H,7-8,10-11H2,1-4H3,(H,23,29)

InChIKey

MCZBOMFRMHBADZ-UHFFFAOYSA-N

Compound name

N-[[2-[2-(dimethylamino)-2-oxoethoxy]-4-fluorophenyl]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]+	449.18308	204.7
[M+Na]+	471.16502	211.4
[M-H]-	447.16852	209.2
[M+NH4]+	466.20962	211.9
[M+K]+	487.13896	210.7
[M+H-H2O]+	431.17306	193.9
[M+HCOO]-	493.17400	219.3
[M+CH3COO]-	507.18965	239.3
[M+Na-2H]-	469.15047	205.8
[M]+	448.17525	208.6
[M]-	448.17635	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18308

204.7

[M+Na]+

471.16502

211.4

[M-H]-

447.16852

209.2

[M+NH4]+

466.20962

211.9

[M+K]+

487.13896

210.7

[M+H-H2O]+

431.17306

193.9

[M+HCOO]-

493.17400

219.3

[M+CH3COO]-

507.18965

239.3

[M+Na-2H]-

469.15047

205.8

[M]+

448.17525

208.6

[M]-

448.17635

208.6

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

Schembl13917415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe