PubChemLite - 104532-14-1 (C11H14N5O9P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C(=O)O)O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C11H14N5O9P/c12-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-26(22,23)11(20)21/h2-3,5-6,9,17-18H,1H2,(H,20,21)(H,22,23)(H3,12,14,15,19)/t3-,5-,6-,9-/m1/s1

InChIKey

MQJUPMGWDSBUDR-UUOKFMHZSA-N

Compound name

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]formic 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]+	392.06020	180.1
[M+Na]+	414.04214	186.5
[M-H]-	390.04564	177.6
[M+NH4]+	409.08674	185.4
[M+K]+	430.01608	186.3
[M+H-H2O]+	374.05018	171.1
[M+HCOO]-	436.05112	195.7
[M+CH3COO]-	450.06677	211.4
[M+Na-2H]-	412.02759	178.4
[M]+	391.05237	180.8
[M]-	391.05347	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.06020

180.1

[M+Na]+

414.04214

186.5

[M-H]-

390.04564

177.6

[M+NH4]+

409.08674

185.4

[M+K]+

430.01608

186.3

[M+H-H2O]+

374.05018

171.1

[M+HCOO]-

436.05112

195.7

[M+CH3COO]-

450.06677

211.4

[M+Na-2H]-

412.02759

178.4

[M]+

391.05237

180.8

[M]-

391.05347

180.8

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

104532-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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