PubChemLite - Schembl5015378 (C23H30N4O6S)

Structural Information

Molecular Formula

SMILES

CCC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4CCCCS4(=O)=O)CC

InChI

InChI=1S/C23H30N4O6S/c1-3-23(4-2)22-25-18(19(28)21(30)26(22)12-13-33-23)20(29)24-15-16-9-5-6-10-17(16)27-11-7-8-14-34(27,31)32/h5-6,9-10,28H,3-4,7-8,11-15H2,1-2H3,(H,24,29)

InChIKey

NZAZNLMUPRADSN-UHFFFAOYSA-N

Compound name

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-9,9-diethyl-3-hydroxy-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]+	491.19588	211.5
[M+Na]+	513.17782	217.3
[M-H]-	489.18132	216.2
[M+NH4]+	508.22242	217.1
[M+K]+	529.15176	213.8
[M+H-H2O]+	473.18586	201.0
[M+HCOO]-	535.18680	217.1
[M+CH3COO]-	549.20245	236.6
[M+Na-2H]-	511.16327	213.5
[M]+	490.18805	213.1
[M]-	490.18915	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19588

211.5

[M+Na]+

513.17782

217.3

[M-H]-

489.18132

216.2

[M+NH4]+

508.22242

217.1

[M+K]+

529.15176

213.8

[M+H-H2O]+

473.18586

201.0

[M+HCOO]-

535.18680

217.1

[M+CH3COO]-

549.20245

236.6

[M+Na-2H]-

511.16327

213.5

[M]+

490.18805

213.1

[M]-

490.18915

213.1

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

Schembl5015378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe