PubChemLite - Schembl13917555 (C20H25FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)N(C)C)C

InChI

InChI=1S/C20H25FN4O6S/c1-20(2)19-23-15(16(26)18(28)25(19)8-5-9-31-20)17(27)22-11-12-6-7-13(21)10-14(12)32(29,30)24(3)4/h6-7,10,26H,5,8-9,11H2,1-4H3,(H,22,27)

InChIKey

XHHYKGQXKQYFTA-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][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]+	469.15518	205.0
[M+Na]+	491.13712	210.6
[M-H]-	467.14062	210.5
[M+NH4]+	486.18172	211.4
[M+K]+	507.11106	214.7
[M+H-H2O]+	451.14516	195.2
[M+HCOO]-	513.14610	214.4
[M+CH3COO]-	527.16175	237.5
[M+Na-2H]-	489.12257	207.3
[M]+	468.14735	206.7
[M]-	468.14845	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15518

205.0

[M+Na]+

491.13712

210.6

[M-H]-

467.14062

210.5

[M+NH4]+

486.18172

211.4

[M+K]+

507.11106

214.7

[M+H-H2O]+

451.14516

195.2

[M+HCOO]-

513.14610

214.4

[M+CH3COO]-

527.16175

237.5

[M+Na-2H]-

489.12257

207.3

[M]+

468.14735

206.7

[M]-

468.14845

206.7

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

Schembl13917555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe