PubChemLite - Schembl4041357 (C21H20N4O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4C(=O)C=CC4=O)C

InChI

InChI=1S/C21H20N4O6/c1-21(2)20-23-16(17(28)19(30)24(20)9-10-31-21)18(29)22-11-12-5-3-4-6-13(12)25-14(26)7-8-15(25)27/h3-8,28H,9-11H2,1-2H3,(H,22,29)

InChIKey

LJSFIKWTVFDNLJ-UHFFFAOYSA-N

Compound name

N-[[2-(2,5-dioxopyrrol-1-yl)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]+	425.14556	198.2
[M+Na]+	447.12750	207.0
[M-H]-	423.13100	205.3
[M+NH4]+	442.17210	206.3
[M+K]+	463.10144	203.4
[M+H-H2O]+	407.13554	188.2
[M+HCOO]-	469.13648	212.8
[M+CH3COO]-	483.15213	227.8
[M+Na-2H]-	445.11295	198.7
[M]+	424.13773	200.3
[M]-	424.13883	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.14556

198.2

[M+Na]+

447.12750

207.0

[M-H]-

423.13100

205.3

[M+NH4]+

442.17210

206.3

[M+K]+

463.10144

203.4

[M+H-H2O]+

407.13554

188.2

[M+HCOO]-

469.13648

212.8

[M+CH3COO]-

483.15213

227.8

[M+Na-2H]-

445.11295

198.7

[M]+

424.13773

200.3

[M]-

424.13883

200.3

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

Schembl4041357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe