PubChemLite - 1-[(z-4-[pyrophosphorylphosphonyl)methoxy]-but-2-en-1-yl]thymine, bis(ammonium salt) (C10H17N2O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C/C=C\COCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H17N2O12P3/c1-8-6-12(10(14)11-9(8)13)4-2-3-5-22-7-25(15,16)23-27(20,21)24-26(17,18)19/h2-3,6H,4-5,7H2,1H3,(H,15,16)(H,20,21)(H,11,13,14)(H2,17,18,19)/b3-2-

InChIKey

XRUDEZPOPSBBJC-IHWYPQMZSA-N

Compound name

[hydroxy(phosphonooxy)phosphoryl]oxy-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoxy]methyl]phosphinic 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]+	451.00670	185.1
[M+Na]+	472.98864	188.1
[M-H]-	448.99214	189.5
[M+NH4]+	468.03324	188.0
[M+K]+	488.96258	173.5
[M+H-H2O]+	432.99668	159.8
[M+HCOO]-	494.99762	209.0
[M+CH3COO]-	509.01327	216.2
[M+Na-2H]-	470.97409	169.4
[M]+	449.99887	182.3
[M]-	449.99997	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.00670

185.1

[M+Na]+

472.98864

188.1

[M-H]-

448.99214

189.5

[M+NH4]+

468.03324

188.0

[M+K]+

488.96258

173.5

[M+H-H2O]+

432.99668

159.8

[M+HCOO]-

494.99762

209.0

[M+CH3COO]-

509.01327

216.2

[M+Na-2H]-

470.97409

169.4

[M]+

449.99887

182.3

[M]-

449.99997

182.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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