PubChemLite - Schembl5011945 (C22H25FN4O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)N4CCOCC4)C

InChI

InChI=1S/C22H25FN4O6/c1-22(2)21-25-16(17(28)20(31)27(21)7-10-33-22)18(29)24-12-13-3-4-14(23)11-15(13)19(30)26-5-8-32-9-6-26/h3-4,11,28H,5-10,12H2,1-2H3,(H,24,29)

InChIKey

RQOGKHGPSHFOKR-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(morpholine-4-carbonyl)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]+	461.18308	211.3
[M+Na]+	483.16502	216.8
[M-H]-	459.16852	216.0
[M+NH4]+	478.20962	214.1
[M+K]+	499.13896	214.9
[M+H-H2O]+	443.17306	198.4
[M+HCOO]-	505.17400	218.5
[M+CH3COO]-	519.18965	234.8
[M+Na-2H]-	481.15047	211.1
[M]+	460.17525	209.2
[M]-	460.17635	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18308

211.3

[M+Na]+

483.16502

216.8

[M-H]-

459.16852

216.0

[M+NH4]+

478.20962

214.1

[M+K]+

499.13896

214.9

[M+H-H2O]+

443.17306

198.4

[M+HCOO]-

505.17400

218.5

[M+CH3COO]-

519.18965

234.8

[M+Na-2H]-

481.15047

211.1

[M]+

460.17525

209.2

[M]-

460.17635

209.2

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

Schembl5011945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe