PubChemLite - Schembl29422213 (C20H28N4O15P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=C(C(=O)NC4=O)C)O

InChI

InChI=1S/C20H28N4O15P2/c1-9-5-23(19(28)21-17(9)26)15-3-11(25)13(37-15)7-36-41(33,34)39-12-4-16(38-14(12)8-35-40(30,31)32)24-6-10(2)18(27)22-20(24)29/h5-6,11-16,25H,3-4,7-8H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)

InChIKey

MMXKIWIWQPKTIK-UHFFFAOYSA-N

Compound name

[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 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]+	627.10994	218.1
[M+Na]+	649.09188	222.1
[M-H]-	625.09538	213.6
[M+NH4]+	644.13648	217.9
[M+K]+	665.06582	217.2
[M+H-H2O]+	609.09992	205.1
[M+HCOO]-	671.10086	220.1
[M+CH3COO]-	685.11651	253.7
[M+Na-2H]-	647.07733	215.5
[M]+	626.10211	212.0
[M]-	626.10321	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.10994

218.1

[M+Na]+

649.09188

222.1

[M-H]-

625.09538

213.6

[M+NH4]+

644.13648

217.9

[M+K]+

665.06582

217.2

[M+H-H2O]+

609.09992

205.1

[M+HCOO]-

671.10086

220.1

[M+CH3COO]-

685.11651

253.7

[M+Na-2H]-

647.07733

215.5

[M]+

626.10211

212.0

[M]-

626.10321

212.0

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

Schembl29422213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe