PubChemLite - 2,5-diamino-6-(5-phosphono)ribitylamino-4(3h)-pyrimidinone (C9H18N5O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

InChIKey

ACIVVGBVOVHFPQ-RPDRRWSUSA-N

Compound name

[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-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]+	356.09658	173.5
[M+Na]+	378.07852	175.7
[M-H]-	354.08202	165.2
[M+NH4]+	373.12312	178.0
[M+K]+	394.05246	175.4
[M+H-H2O]+	338.08656	163.5
[M+HCOO]-	400.08750	190.3
[M+CH3COO]-	414.10315	210.3
[M+Na-2H]-	376.06397	170.9
[M]+	355.08875	168.3
[M]-	355.08985	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.09658

173.5

[M+Na]+

378.07852

175.7

[M-H]-

354.08202

165.2

[M+NH4]+

373.12312

178.0

[M+K]+

394.05246

175.4

[M+H-H2O]+

338.08656

163.5

[M+HCOO]-

400.08750

190.3

[M+CH3COO]-

414.10315

210.3

[M+Na-2H]-

376.06397

170.9

[M]+

355.08875

168.3

[M]-

355.08985

168.3

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

2,5-diamino-6-(5-phosphono)ribitylamino-4(3h)-pyrimidinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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