PubChemLite - 5-amino-6-(5-phospho-d-ribitylamino)uracil (C9H17N4O9P)

Structural Information

Molecular Formula

SMILES

C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N

InChI

InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1

InChIKey

RQRINYISXYAZKL-RPDRRWSUSA-N

Compound name

[(2R,3S,4S)-5-[(5-amino-2,4-dioxo-1H-pyrimidin-6-yl)amino]-2,3,4-trihydroxypentyl] dihydrogen phosphate

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]+	357.08058	172.5
[M+Na]+	379.06252	175.1
[M-H]-	355.06602	163.2
[M+NH4]+	374.10712	176.7
[M+K]+	395.03646	174.2
[M+H-H2O]+	339.07056	162.9
[M+HCOO]-	401.07150	187.7
[M+CH3COO]-	415.08715	204.7
[M+Na-2H]-	377.04797	170.1
[M]+	356.07275	167.9
[M]-	356.07385	167.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.08058

172.5

[M+Na]+

379.06252

175.1

[M-H]-

355.06602

163.2

[M+NH4]+

374.10712

176.7

[M+K]+

395.03646

174.2

[M+H-H2O]+

339.07056

162.9

[M+HCOO]-

401.07150

187.7

[M+CH3COO]-

415.08715

204.7

[M+Na-2H]-

377.04797

170.1

[M]+

356.07275

167.9

[M]-

356.07385

167.9

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

5-amino-6-(5-phospho-d-ribitylamino)uracil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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