PubChemLite - Schembl13917411 (C24H27FN4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C#CCN4CCCCS4(=O)=O)C

InChI

InChI=1S/C24H27FN4O6S/c1-24(2)23-27-19(20(30)22(32)29(23)11-12-35-24)21(31)26-15-17-7-8-18(25)14-16(17)6-5-10-28-9-3-4-13-36(28,33)34/h7-8,14,30H,3-4,9-13,15H2,1-2H3,(H,26,31)

InChIKey

WDDIFBXILFAKOS-UHFFFAOYSA-N

Compound name

N-[[2-[3-(1,1-dioxothiazinan-2-yl)prop-1-ynyl]-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]+	519.17078	218.6
[M+Na]+	541.15272	227.9
[M-H]-	517.15622	219.4
[M+NH4]+	536.19732	222.3
[M+K]+	557.12666	220.4
[M+H-H2O]+	501.16076	201.9
[M+HCOO]-	563.16170	218.4
[M+CH3COO]-	577.17735	242.3
[M+Na-2H]-	539.13817	217.3
[M]+	518.16295	213.2
[M]-	518.16405	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17078

218.6

[M+Na]+

541.15272

227.9

[M-H]-

517.15622

219.4

[M+NH4]+

536.19732

222.3

[M+K]+

557.12666

220.4

[M+H-H2O]+

501.16076

201.9

[M+HCOO]-

563.16170

218.4

[M+CH3COO]-

577.17735

242.3

[M+Na-2H]-

539.13817

217.3

[M]+

518.16295

213.2

[M]-

518.16405

213.2

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

Schembl13917411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe