PubChemLite - 2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1h-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (C20H25N5O10)

Structural Information

Molecular Formula

SMILES

CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)C3=CNC(=O)NC3=O)O)O)C(=O)O)N

InChI

InChI=1S/C20H25N5O10/c1-6(12(27)9-3-2-7(26)4-22-9)10(21)18(31)24-11(19(32)33)16-14(29)13(28)15(35-16)8-5-23-20(34)25-17(8)30/h2-6,10-16,26-29H,21H2,1H3,(H,24,31)(H,32,33)(H2,23,25,30,34)

InChIKey

NVRDDWVSOKPQFQ-UHFFFAOYSA-N

Compound name

2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	496.16744	211.7
[M+Na]+	518.14938	213.2
[M-H]-	494.15288	207.1
[M+NH4]+	513.19398	212.2
[M+K]+	534.12332	210.1
[M+H-H2O]+	478.15742	193.9
[M+HCOO]-	540.15836	214.3
[M+CH3COO]-	554.17401	236.6
[M+Na-2H]-	516.13483	226.5
[M]+	495.15961	230.0
[M]-	495.16071	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.16744

211.7

[M+Na]+

518.14938

213.2

[M-H]-

494.15288

207.1

[M+NH4]+

513.19398

212.2

[M+K]+

534.12332

210.1

[M+H-H2O]+

478.15742

193.9

[M+HCOO]-

540.15836

214.3

[M+CH3COO]-

554.17401

236.6

[M+Na-2H]-

516.13483

226.5

[M]+

495.15961

230.0

[M]-

495.16071

230.0

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

2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxo-1h-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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