PubChemLite - 93806-87-2 (C14H20N4O8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N(C)C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N

InChI

InChI=1S/C14H20N4O8/c1-5(15)11(22)17(2)7(13(23)24)10-8(20)9(21)12(26-10)18-4-3-6(19)16-14(18)25/h3-5,7-10,12,20-21H,15H2,1-2H3,(H,23,24)(H,16,19,25)/t5?,7?,8-,9+,10+,12+/m0/s1

InChIKey

FUFUAMIZVBMFET-CFXOCILPSA-N

Compound name

2-[2-aminopropanoyl(methyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-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]+	373.13538	180.4
[M+Na]+	395.11732	184.5
[M-H]-	371.12082	181.8
[M+NH4]+	390.16192	186.9
[M+K]+	411.09126	185.2
[M+H-H2O]+	355.12536	172.7
[M+HCOO]-	417.12630	193.2
[M+CH3COO]-	431.14195	217.8
[M+Na-2H]-	393.10277	175.3
[M]+	372.12755	178.7
[M]-	372.12865	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.13538

180.4

[M+Na]+

395.11732

184.5

[M-H]-

371.12082

181.8

[M+NH4]+

390.16192

186.9

[M+K]+

411.09126

185.2

[M+H-H2O]+

355.12536

172.7

[M+HCOO]-

417.12630

193.2

[M+CH3COO]-

431.14195

217.8

[M+Na-2H]-

393.10277

175.3

[M]+

372.12755

178.7

[M]-

372.12865

178.7

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

93806-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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