PubChemLite - Ddemetctp (C10H16N3O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2C=C[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H16N3O12P3/c1-6-4-13(10(14)12-9(6)11)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

OFALQOMPNSJWRZ-JGVFFNPUSA-N

Compound name

[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-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]+	464.00198	189.5
[M+Na]+	485.98392	191.6
[M-H]-	461.98742	186.0
[M+NH4]+	481.02852	182.9
[M+K]+	501.95786	196.0
[M+H-H2O]+	445.99196	175.4
[M+HCOO]-	507.99290	208.1
[M+CH3COO]-	522.00855	224.3
[M+Na-2H]-	483.96937	193.0
[M]+	462.99415	193.2
[M]-	462.99525	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.00198

189.5

[M+Na]+

485.98392

191.6

[M-H]-

461.98742

186.0

[M+NH4]+

481.02852

182.9

[M+K]+

501.95786

196.0

[M+H-H2O]+

445.99196

175.4

[M+HCOO]-

507.99290

208.1

[M+CH3COO]-

522.00855

224.3

[M+Na-2H]-

483.96937

193.0

[M]+

462.99415

193.2

[M]-

462.99525

193.2

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

Ddemetctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe