PubChemLite - Schembl2208249 (C21H25FN6O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)NC(=O)C(=O)N(C)C

InChI

InChI=1S/C21H25FN6O5/c1-26(2)21(33)19(31)24-14-11-27(3)8-9-28-17(14)25-15(16(29)20(28)32)18(30)23-10-12-4-6-13(22)7-5-12/h4-7,14,29H,8-11H2,1-3H3,(H,23,30)(H,24,31)

InChIKey

RMECKHLQUQQUAH-UHFFFAOYSA-N

Compound name

N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N',N'-dimethyloxamide

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]+	461.19432	206.6
[M+Na]+	483.17626	211.1
[M-H]-	459.17976	211.0
[M+NH4]+	478.22086	211.1
[M+K]+	499.15020	215.0
[M+H-H2O]+	443.18430	194.6
[M+HCOO]-	505.18524	221.1
[M+CH3COO]-	519.20089	242.3
[M+Na-2H]-	481.16171	205.6
[M]+	460.18649	203.9
[M]-	460.18759	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19432

206.6

[M+Na]+

483.17626

211.1

[M-H]-

459.17976

211.0

[M+NH4]+

478.22086

211.1

[M+K]+

499.15020

215.0

[M+H-H2O]+

443.18430

194.6

[M+HCOO]-

505.18524

221.1

[M+CH3COO]-

519.20089

242.3

[M+Na-2H]-

481.16171

205.6

[M]+

460.18649

203.9

[M]-

460.18759

203.9

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

Schembl2208249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe