PubChemLite - Chembl125452 (C9H16N3O11P3)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)C/C=C\COCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H16N3O11P3/c10-8-3-5-12(9(13)11-8)4-1-2-6-21-7-24(14,15)22-26(19,20)23-25(16,17)18/h1-3,5H,4,6-7H2,(H,14,15)(H,19,20)(H2,10,11,13)(H2,16,17,18)/b2-1-

InChIKey

PMGMGDUJSCNLIX-UPHRSURJSA-N

Compound name

[(Z)-4-(4-amino-2-oxopyrimidin-1-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]+	436.00704	178.2
[M+Na]+	457.98898	183.3
[M-H]-	433.99248	183.3
[M+NH4]+	453.03358	180.3
[M+K]+	473.96292	167.0
[M+H-H2O]+	417.99702	152.9
[M+HCOO]-	479.99796	201.0
[M+CH3COO]-	494.01361	217.5
[M+Na-2H]-	455.97443	163.5
[M]+	434.99921	173.0
[M]-	435.00031	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.00704

178.2

[M+Na]+

457.98898

183.3

[M-H]-

433.99248

183.3

[M+NH4]+

453.03358

180.3

[M+K]+

473.96292

167.0

[M+H-H2O]+

417.99702

152.9

[M+HCOO]-

479.99796

201.0

[M+CH3COO]-

494.01361

217.5

[M+Na-2H]-

455.97443

163.5

[M]+

434.99921

173.0

[M]-

435.00031

173.0

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

Chembl125452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe