PubChemLite - Chembl4127923 (C21H25FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25FN4O5/c1-21(2)20-24-16(17(27)19(29)26(20)7-10-31-21)18(28)23-12-13-3-4-14(22)11-15(13)25-5-8-30-9-6-25/h3-4,11,27H,5-10,12H2,1-2H3,(H,23,28)

InChIKey

XGMAGKLMXYOTEJ-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-morpholin-4-ylphenyl)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]+	433.18818	206.3
[M+Na]+	455.17012	212.6
[M-H]-	431.17362	211.0
[M+NH4]+	450.21472	210.5
[M+K]+	471.14406	209.9
[M+H-H2O]+	415.17816	193.3
[M+HCOO]-	477.17910	214.5
[M+CH3COO]-	491.19475	212.7
[M+Na-2H]-	453.15557	207.2
[M]+	432.18035	203.8
[M]-	432.18145	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18818

206.3

[M+Na]+

455.17012

212.6

[M-H]-

431.17362

211.0

[M+NH4]+

450.21472

210.5

[M+K]+

471.14406

209.9

[M+H-H2O]+

415.17816

193.3

[M+HCOO]-

477.17910

214.5

[M+CH3COO]-

491.19475

212.7

[M+Na-2H]-

453.15557

207.2

[M]+

432.18035

203.8

[M]-

432.18145

203.8

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

Chembl4127923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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