PubChemLite - N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-n,n,n'-trimethyl-oxamide (C21H24FN5O6)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=O)N(C)C1COCCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C21H24FN5O6/c1-25(2)20(31)21(32)26(3)14-11-33-9-8-27-17(14)24-15(16(28)19(27)30)18(29)23-10-12-4-6-13(22)7-5-12/h4-7,14,28H,8-11H2,1-3H3,(H,23,29)

InChIKey

PHMNJURNYFICKG-UHFFFAOYSA-N

Compound name

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

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]+	462.17833	205.1
[M+Na]+	484.16027	208.7
[M-H]-	460.16377	212.3
[M+NH4]+	479.20487	209.8
[M+K]+	500.13421	215.5
[M+H-H2O]+	444.16831	193.7
[M+HCOO]-	506.16925	220.7
[M+CH3COO]-	520.18490	243.8
[M+Na-2H]-	482.14572	204.6
[M]+	461.17050	204.5
[M]-	461.17160	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.17833

205.1

[M+Na]+

484.16027

208.7

[M-H]-

460.16377

212.3

[M+NH4]+

479.20487

209.8

[M+K]+

500.13421

215.5

[M+H-H2O]+

444.16831

193.7

[M+HCOO]-

506.16925

220.7

[M+CH3COO]-

520.18490

243.8

[M+Na-2H]-

482.14572

204.6

[M]+

461.17050

204.5

[M]-

461.17160

204.5

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

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-n,n,n'-trimethyl-oxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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