PubChemLite - 9-[(z-4-[pyrophosphorylphosphonyl)methoxy]-but-2-en-1-yl]guanine, bis(ammonium salt) (C10H16N5O11P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1C/C=C\COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H16N5O11P3/c11-10-13-8-7(9(16)14-10)12-5-15(8)3-1-2-4-24-6-27(17,18)25-29(22,23)26-28(19,20)21/h1-2,5H,3-4,6H2,(H,17,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,16)/b2-1-

InChIKey

WCUXLWIZZUVUMD-UPHRSURJSA-N

Compound name

[(Z)-4-(2-amino-6-oxo-1H-purin-9-yl)but-2-enoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic 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]+	476.01320	196.8
[M+Na]+	497.99514	199.0
[M-H]-	473.99864	187.2
[M+NH4]+	493.03974	198.1
[M+K]+	513.96908	200.6
[M+H-H2O]+	458.00318	182.6
[M+HCOO]-	520.00412	221.3
[M+CH3COO]-	534.01977	223.2
[M+Na-2H]-	495.98059	184.3
[M]+	475.00537	199.7
[M]-	475.00647	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.01320

196.8

[M+Na]+

497.99514

199.0

[M-H]-

473.99864

187.2

[M+NH4]+

493.03974

198.1

[M+K]+

513.96908

200.6

[M+H-H2O]+

458.00318

182.6

[M+HCOO]-

520.00412

221.3

[M+CH3COO]-

534.01977

223.2

[M+Na-2H]-

495.98059

184.3

[M]+

475.00537

199.7

[M]-

475.00647

199.7

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

9-[(z-4-[pyrophosphorylphosphonyl)methoxy]-but-2-en-1-yl]guanine, bis(ammonium salt)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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