PubChemLite - 2-[3-(3-(n-hydroxycarbamoyl)propanoylamino)(2-thienyl)]-5-[(2,5-difluorophenyl)methoxy]-6-hydroxypyrimidine-4-carboxylic acid (C20H16F2N4O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1F)COC2=C(N=C(NC2=O)C3=C(C=CS3)NC(=O)CCC(=O)NO)C(=O)O)F

InChI

InChI=1S/C20H16F2N4O7S/c21-10-1-2-11(22)9(7-10)8-33-16-15(20(30)31)24-18(25-19(16)29)17-12(5-6-34-17)23-13(27)3-4-14(28)26-32/h1-2,5-7,32H,3-4,8H2,(H,23,27)(H,26,28)(H,30,31)(H,24,25,29)

InChIKey

XPSIVDILUQUTEK-UHFFFAOYSA-N

Compound name

5-[(2,5-difluorophenyl)methoxy]-2-[3-[[4-(hydroxyamino)-4-oxobutanoyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	495.07805	205.7
[M+Na]+	517.05999	211.1
[M-H]-	493.06349	207.4
[M+NH4]+	512.10459	209.0
[M+K]+	533.03393	205.7
[M+H-H2O]+	477.06803	194.9
[M+HCOO]-	539.06897	216.8
[M+CH3COO]-	553.08462	235.2
[M+Na-2H]-	515.04544	201.8
[M]+	494.07022	207.0
[M]-	494.07132	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.07805

205.7

[M+Na]+

517.05999

211.1

[M-H]-

493.06349

207.4

[M+NH4]+

512.10459

209.0

[M+K]+

533.03393

205.7

[M+H-H2O]+

477.06803

194.9

[M+HCOO]-

539.06897

216.8

[M+CH3COO]-

553.08462

235.2

[M+Na-2H]-

515.04544

201.8

[M]+

494.07022

207.0

[M]-

494.07132

207.0

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

2-[3-(3-(n-hydroxycarbamoyl)propanoylamino)(2-thienyl)]-5-[(2,5-difluorophenyl)methoxy]-6-hydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe