PubChemLite - Schembl2204186 (C19H21FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21FN4O5/c1-11(25)23(2)14-10-29-8-7-24-17(14)22-15(16(26)19(24)28)18(27)21-9-12-3-5-13(20)6-4-12/h3-6,14,26H,7-10H2,1-2H3,(H,21,27)

InChIKey

JICNTTDXLVMHSQ-UHFFFAOYSA-N

Compound name

10-[acetyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-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]+	405.15688	191.6
[M+Na]+	427.13882	196.8
[M-H]-	403.14232	197.5
[M+NH4]+	422.18342	198.4
[M+K]+	443.11276	201.0
[M+H-H2O]+	387.14686	180.8
[M+HCOO]-	449.14780	206.9
[M+CH3COO]-	463.16345	228.9
[M+Na-2H]-	425.12427	192.6
[M]+	404.14905	189.8
[M]-	404.15015	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.15688

191.6

[M+Na]+

427.13882

196.8

[M-H]-

403.14232

197.5

[M+NH4]+

422.18342

198.4

[M+K]+

443.11276

201.0

[M+H-H2O]+

387.14686

180.8

[M+HCOO]-

449.14780

206.9

[M+CH3COO]-

463.16345

228.9

[M+Na-2H]-

425.12427

192.6

[M]+

404.14905

189.8

[M]-

404.15015

189.8

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

Schembl2204186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe