PubChemLite - Rac-1h-tp (C11H16N3O12P3)

Structural Information

Molecular Formula

SMILES

C#CC1(CCC(O1)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H16N3O12P3/c1-2-11(5-3-9(24-11)14-6-4-8(12)13-10(14)15)7-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,4,6,9H,3,5,7H2,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)

InChIKey

YFHHJJWGYSFWOJ-UHFFFAOYSA-N

Compound name

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethynyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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]+	476.00198	179.8
[M+Na]+	497.98392	183.2
[M-H]-	473.98742	174.1
[M+NH4]+	493.02852	182.9
[M+K]+	513.95786	186.8
[M+H-H2O]+	457.99196	162.0
[M+HCOO]-	519.99290	199.6
[M+CH3COO]-	534.00855	227.6
[M+Na-2H]-	495.96937	184.5
[M]+	474.99415	176.7
[M]-	474.99525	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.00198

179.8

[M+Na]+

497.98392

183.2

[M-H]-

473.98742

174.1

[M+NH4]+

493.02852

182.9

[M+K]+

513.95786

186.8

[M+H-H2O]+

457.99196

162.0

[M+HCOO]-

519.99290

199.6

[M+CH3COO]-

534.00855

227.6

[M+Na-2H]-

495.96937

184.5

[M]+

474.99415

176.7

[M]-

474.99525

176.7

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

Rac-1h-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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