PubChemLite - 73477-63-1 (C9H16N5O8P)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)O

InChI

InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1

InChIKey

OCLCLRXKNJCOJD-UMMCILCDSA-N

Compound name

[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl 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]+	354.08092	173.4
[M+Na]+	376.06286	178.1
[M-H]-	352.06636	170.9
[M+NH4]+	371.10746	179.5
[M+K]+	392.03680	177.3
[M+H-H2O]+	336.07090	163.4
[M+HCOO]-	398.07184	192.5
[M+CH3COO]-	412.08749	210.6
[M+Na-2H]-	374.04831	172.3
[M]+	353.07309	169.2
[M]-	353.07419	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.08092

173.4

[M+Na]+

376.06286

178.1

[M-H]-

352.06636

170.9

[M+NH4]+

371.10746

179.5

[M+K]+

392.03680

177.3

[M+H-H2O]+

336.07090

163.4

[M+HCOO]-

398.07184

192.5

[M+CH3COO]-

412.08749

210.6

[M+Na-2H]-

374.04831

172.3

[M]+

353.07309

169.2

[M]-

353.07419

169.2

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

73477-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe