PubChemLite - 2-[3-(3-(n-hydroxycarbamoyl)propanoylamino)(2-thienyl)]-6-hydroxy-5-[(4-methoxyphenyl)methoxy]pyrimidine-4-carboxylic acid (C21H20N4O8S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)COC2=C(N=C(NC2=O)C3=C(C=CS3)NC(=O)CCC(=O)NO)C(=O)O

InChI

InChI=1S/C21H20N4O8S/c1-32-12-4-2-11(3-5-12)10-33-17-16(21(29)30)23-19(24-20(17)28)18-13(8-9-34-18)22-14(26)6-7-15(27)25-31/h2-5,8-9,31H,6-7,10H2,1H3,(H,22,26)(H,25,27)(H,29,30)(H,23,24,28)

InChIKey

NQZYSALHZDRZEA-UHFFFAOYSA-N

Compound name

2-[3-[[4-(hydroxyamino)-4-oxobutanoyl]amino]thiophen-2-yl]-5-[(4-methoxyphenyl)methoxy]-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]+	489.10748	207.1
[M+Na]+	511.08942	210.7
[M-H]-	487.09292	211.0
[M+NH4]+	506.13402	210.3
[M+K]+	527.06336	207.0
[M+H-H2O]+	471.09746	197.6
[M+HCOO]-	533.09840	220.1
[M+CH3COO]-	547.11405	233.9
[M+Na-2H]-	509.07487	204.9
[M]+	488.09965	211.5
[M]-	488.10075	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.10748

207.1

[M+Na]+

511.08942

210.7

[M-H]-

487.09292

211.0

[M+NH4]+

506.13402

210.3

[M+K]+

527.06336

207.0

[M+H-H2O]+

471.09746

197.6

[M+HCOO]-

533.09840

220.1

[M+CH3COO]-

547.11405

233.9

[M+Na-2H]-

509.07487

204.9

[M]+

488.09965

211.5

[M]-

488.10075

211.5

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)]-6-hydroxy-5-[(4-methoxyphenyl)methoxy]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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