PubChemLite - 21027-33-8 (C11H15N3O8)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)N)O)O)CO

InChI

InChI=1S/C11H15N3O8/c12-4(10(19)20)7-5(16)6(17)9(22-7)14-1-3(2-15)8(18)13-11(14)21/h1,4-7,9,15-17H,2,12H2,(H,19,20)(H,13,18,21)/t4-,5-,6+,7+,9+/m0/s1

InChIKey

TZQKKPBFBDTCRN-AJDRIWCOSA-N

Compound name

(2S)-2-amino-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-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]+	318.09318	166.5
[M+Na]+	340.07512	173.3
[M-H]-	316.07862	165.5
[M+NH4]+	335.11972	174.6
[M+K]+	356.04906	171.4
[M+H-H2O]+	300.08316	159.5
[M+HCOO]-	362.08410	178.8
[M+CH3COO]-	376.09975	198.9
[M+Na-2H]-	338.06057	163.6
[M]+	317.08535	163.8
[M]-	317.08645	163.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.09318

166.5

[M+Na]+

340.07512

173.3

[M-H]-

316.07862

165.5

[M+NH4]+

335.11972

174.6

[M+K]+

356.04906

171.4

[M+H-H2O]+

300.08316

159.5

[M+HCOO]-

362.08410

178.8

[M+CH3COO]-

376.09975

198.9

[M+Na-2H]-

338.06057

163.6

[M]+

317.08535

163.8

[M]-

317.08645

163.8

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

21027-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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