PubChemLite - 117627-21-1 (C12H16N5O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H16N5O9P/c13-12-15-9-6(10(22)16-12)14-3-17(9)11-8(21)7(20)4(26-11)1-25-27(23,24)2-5(18)19/h3-4,7-8,11,20-21H,1-2H2,(H,18,19)(H,23,24)(H3,13,15,16,22)/t4-,7-,8-,11-/m1/s1

InChIKey

YWTLGKCIOMEZNR-TZQXKBMNSA-N

Compound name

2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]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]+	406.07585	184.4
[M+Na]+	428.05779	190.3
[M-H]-	404.06129	181.7
[M+NH4]+	423.10239	189.0
[M+K]+	444.03173	189.9
[M+H-H2O]+	388.06583	175.2
[M+HCOO]-	450.06677	199.6
[M+CH3COO]-	464.08242	214.3
[M+Na-2H]-	426.04324	182.2
[M]+	405.06802	185.4
[M]-	405.06912	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.07585

184.4

[M+Na]+

428.05779

190.3

[M-H]-

404.06129

181.7

[M+NH4]+

423.10239

189.0

[M+K]+

444.03173

189.9

[M+H-H2O]+

388.06583

175.2

[M+HCOO]-

450.06677

199.6

[M+CH3COO]-

464.08242

214.3

[M+Na-2H]-

426.04324

182.2

[M]+

405.06802

185.4

[M]-

405.06912

185.4

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

117627-21-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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