PubChemLite - 5'-etocophosphinyl azt (C13H18N5O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]

InChI

InChI=1S/C13H18N5O8P/c1-3-24-13(21)27(22,23)25-6-9-8(16-17-14)4-10(26-9)18-5-7(2)11(19)15-12(18)20/h5,8-10H,3-4,6H2,1-2H3,(H,22,23)(H,15,19,20)/t8-,9+,10+/m0/s1

InChIKey

NPDSNLHXQQPEFI-IVZWLZJFSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxycarbonylphosphinic 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]+	404.09658	182.3
[M+Na]+	426.07852	187.1
[M-H]-	402.08202	186.9
[M+NH4]+	421.12312	189.7
[M+K]+	442.05246	182.4
[M+H-H2O]+	386.08656	175.9
[M+HCOO]-	448.08750	209.3
[M+CH3COO]-	462.10315	217.2
[M+Na-2H]-	424.06397	187.9
[M]+	403.08875	183.7
[M]-	403.08985	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.09658

182.3

[M+Na]+

426.07852

187.1

[M-H]-

402.08202

186.9

[M+NH4]+

421.12312

189.7

[M+K]+

442.05246

182.4

[M+H-H2O]+

386.08656

175.9

[M+HCOO]-

448.08750

209.3

[M+CH3COO]-

462.10315

217.2

[M+Na-2H]-

424.06397

187.9

[M]+

403.08875

183.7

[M]-

403.08985

183.7

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

5'-etocophosphinyl azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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