PubChemLite - Schembl2206033 (C19H22FN5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C19H22FN5O4/c1-11(26)22-14-10-24(2)7-8-25-17(14)23-15(16(27)19(25)29)18(28)21-9-12-3-5-13(20)6-4-12/h3-6,14,27H,7-10H2,1-2H3,(H,21,28)(H,22,26)

InChIKey

YIPRVNWVSBRMFR-UHFFFAOYSA-N

Compound name

10-acetamido-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-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]+	404.17288	194.1
[M+Na]+	426.15482	200.2
[M-H]-	402.15832	197.2
[M+NH4]+	421.19942	200.6
[M+K]+	442.12876	201.4
[M+H-H2O]+	386.16286	182.6
[M+HCOO]-	448.16380	208.2
[M+CH3COO]-	462.17945	227.4
[M+Na-2H]-	424.14027	194.5
[M]+	403.16505	190.1
[M]-	403.16615	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17288

194.1

[M+Na]+

426.15482

200.2

[M-H]-

402.15832

197.2

[M+NH4]+

421.19942

200.6

[M+K]+

442.12876

201.4

[M+H-H2O]+

386.16286

182.6

[M+HCOO]-

448.16380

208.2

[M+CH3COO]-

462.17945

227.4

[M+Na-2H]-

424.14027

194.5

[M]+

403.16505

190.1

[M]-

403.16615

190.1

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

Schembl2206033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe