PubChemLite - Schembl13917409 (C21H22FN3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22FN3O7S/c1-21(2)20-24-16(17(26)19(28)25(20)8-10-31-21)18(27)23-12-14-6-7-15(22)11-13(14)5-4-9-32-33(3,29)30/h6-7,11,26H,8-10,12H2,1-3H3,(H,23,27)

InChIKey

QGWXVIROZYRSBC-UHFFFAOYSA-N

Compound name

3-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]prop-2-ynyl methanesulfonate

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]+	480.12352	212.3
[M+Na]+	502.10546	222.0
[M-H]-	478.10896	212.8
[M+NH4]+	497.15006	217.2
[M+K]+	518.07940	217.1
[M+H-H2O]+	462.11350	197.2
[M+HCOO]-	524.11444	215.5
[M+CH3COO]-	538.13009	235.8
[M+Na-2H]-	500.09091	213.0
[M]+	479.11569	211.4
[M]-	479.11679	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12352

212.3

[M+Na]+

502.10546

222.0

[M-H]-

478.10896

212.8

[M+NH4]+

497.15006

217.2

[M+K]+

518.07940

217.1

[M+H-H2O]+

462.11350

197.2

[M+HCOO]-

524.11444

215.5

[M+CH3COO]-

538.13009

235.8

[M+Na-2H]-

500.09091

213.0

[M]+

479.11569

211.4

[M]-

479.11679

211.4

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

Schembl13917409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe