PubChemLite - Ns00117533 (C22H22FN3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC(=NC(=C1/C=C/C2=CC(=CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C

InChI

InChI=1S/C22H22FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-13,27H,1-4H3/b10-9+

InChIKey

MSHRTLJOXFXLIV-MDZDMXLPSA-N

Compound name

N-[4-(4-fluorophenyl)-5-[(E)-2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

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]+	460.13371	208.2
[M+Na]+	482.11565	217.0
[M-H]-	458.11915	215.7
[M+NH4]+	477.16025	212.8
[M+K]+	498.08959	212.5
[M+H-H2O]+	442.12369	196.8
[M+HCOO]-	504.12463	220.4
[M+CH3COO]-	518.14028	235.3
[M+Na-2H]-	480.10110	207.8
[M]+	459.12588	213.9
[M]-	459.12698	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13371

208.2

[M+Na]+

482.11565

217.0

[M-H]-

458.11915

215.7

[M+NH4]+

477.16025

212.8

[M+K]+

498.08959

212.5

[M+H-H2O]+

442.12369

196.8

[M+HCOO]-

504.12463

220.4

[M+CH3COO]-

518.14028

235.3

[M+Na-2H]-

480.10110

207.8

[M]+

459.12588

213.9

[M]-

459.12698

213.9

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

Ns00117533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe