9-[(z-4-[pyrophosphorylphosphonyl)methoxy]-but-2-en-1-yl]adenine, bis(ammonium salt) (C10H16N5O10P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)C/C=C\COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N

InChI

InChI=1S/C10H16N5O10P3/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-4-23-7-26(16,17)24-28(21,22)25-27(18,19)20/h1-2,5-6H,3-4,7H2,(H,16,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/b2-1-

InChIKey

GSRKONZOFXSALM-UPHRSURJSA-N

Compound name

[(Z)-4-(6-aminopurin-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]+	460.018296	195.3
[M+Na]+	482.000238	197.6
[M-H]-	458.003744	186.7
[M+NH4]+	477.044843	197.9
[M+K]+	497.974178	199.4
[M+H-H2O]+	442.008280	180.8
[M+HCOO]-	504.009221	221.3
[M+CH3COO]-	518.024871	221.8
[M+Na-2H]-	479.985686	199.8
[M]+	459.01047142	199.2
[M]-	459.01156858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.018296

195.3

[M+Na]+

482.000238

197.6

[M-H]-

458.003744

186.7

[M+NH4]+

477.044843

197.9

[M+K]+

497.974178

199.4

[M+H-H2O]+

442.008280

180.8

[M+HCOO]-

504.009221

221.3

[M+CH3COO]-

518.024871

221.8

[M+Na-2H]-

479.985686

199.8

[M]+

459.01047142

199.2

[M]-

459.01156858

199.2

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]adenine, bis(ammonium salt)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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