PubChemLite - Chembl4130102 (C21H25FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4CCCCS4(=O)=O)C

InChI

InChI=1S/C21H25FN4O6S/c1-21(2)20-24-16(17(27)19(29)25(20)8-9-32-21)18(28)23-12-13-5-6-14(22)11-15(13)26-7-3-4-10-33(26,30)31/h5-6,11,27H,3-4,7-10,12H2,1-2H3,(H,23,28)

InChIKey

SPQKOMZYUIKCAR-UHFFFAOYSA-N

Compound name

N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]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]+	481.15518	207.2
[M+Na]+	503.13712	214.8
[M-H]-	479.14062	211.2
[M+NH4]+	498.18172	213.4
[M+K]+	519.11106	211.2
[M+H-H2O]+	463.14516	196.4
[M+HCOO]-	525.14610	212.3
[M+CH3COO]-	539.16175	234.8
[M+Na-2H]-	501.12257	208.8
[M]+	480.14735	207.7
[M]-	480.14845	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15518

207.2

[M+Na]+

503.13712

214.8

[M-H]-

479.14062

211.2

[M+NH4]+

498.18172

213.4

[M+K]+

519.11106

211.2

[M+H-H2O]+

463.14516

196.4

[M+HCOO]-

525.14610

212.3

[M+CH3COO]-

539.16175

234.8

[M+Na-2H]-

501.12257

208.8

[M]+

480.14735

207.7

[M]-

480.14845

207.7

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

Chembl4130102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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