PubChemLite - 3-[(diethylphosphono)methyl]-3'-azido-3'-deoxythymidine (C15H24N5O7P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C)OCC

InChI

InChI=1S/C15H24N5O7P/c1-4-25-28(24,26-5-2)9-20-14(22)10(3)7-19(15(20)23)13-6-11(17-18-16)12(8-21)27-13/h7,11-13,21H,4-6,8-9H2,1-3H3/t11-,12+,13+/m0/s1

InChIKey

RZVLDHJTQABVOG-YNEHKIRRSA-N

Compound name

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-(diethoxyphosphorylmethyl)-5-methylpyrimidine-2,4-dione

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]+	418.14861	191.7
[M+Na]+	440.13055	197.2
[M-H]-	416.13405	197.5
[M+NH4]+	435.17515	199.8
[M+K]+	456.10449	192.2
[M+H-H2O]+	400.13859	184.9
[M+HCOO]-	462.13953	220.0
[M+CH3COO]-	476.15518	225.4
[M+Na-2H]-	438.11600	196.6
[M]+	417.14078	196.1
[M]-	417.14188	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.14861

191.7

[M+Na]+

440.13055

197.2

[M-H]-

416.13405

197.5

[M+NH4]+

435.17515

199.8

[M+K]+

456.10449

192.2

[M+H-H2O]+

400.13859

184.9

[M+HCOO]-

462.13953

220.0

[M+CH3COO]-

476.15518

225.4

[M+Na-2H]-

438.11600

196.6

[M]+

417.14078

196.1

[M]-

417.14188

196.1

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

3-[(diethylphosphono)methyl]-3'-azido-3'-deoxythymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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