PubChemLite - [[3-[(2-amino-4-oxo-4a,7a-dihydro-3h-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxy-butoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate (C11H21N4O12P3)

Structural Information

Molecular Formula

SMILES

C1=CN(C2C1C(=O)NC(=N2)N)CC(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO

InChI

InChI=1S/C11H21N4O12P3/c12-11-13-9-8(10(17)14-11)1-3-15(9)5-7(6-16)2-4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1,3,7-9,16H,2,4-6H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)

InChIKey

JRSZSDZCONBHOY-UHFFFAOYSA-N

Compound name

[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen 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]+	495.04418	192.4
[M+Na]+	517.02612	196.2
[M-H]-	493.02962	186.9
[M+NH4]+	512.07072	193.3
[M+K]+	533.00006	190.1
[M+H-H2O]+	477.03416	176.1
[M+HCOO]-	539.03510	194.4
[M+CH3COO]-	553.05075	227.5
[M+Na-2H]-	515.01157	191.4
[M]+	494.03635	181.7
[M]-	494.03745	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.04418

192.4

[M+Na]+

517.02612

196.2

[M-H]-

493.02962

186.9

[M+NH4]+

512.07072

193.3

[M+K]+

533.00006

190.1

[M+H-H2O]+

477.03416

176.1

[M+HCOO]-

539.03510

194.4

[M+CH3COO]-

553.05075

227.5

[M+Na-2H]-

515.01157

191.4

[M]+

494.03635

181.7

[M]-

494.03745

181.7

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

[[3-[(2-amino-4-oxo-4a,7a-dihydro-3h-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxy-butoxy]-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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