PubChemLite - 3'-azido-3'-deoxythymidine 5'-(ethyl)(aminocarbonyl)phosphonate (C13H19N6O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H19N6O7P/c1-3-24-27(23,12(14)21)25-6-9-8(17-18-15)4-10(26-9)19-5-7(2)11(20)16-13(19)22/h5,8-10H,3-4,6H2,1-2H3,(H2,14,21)(H,16,20,22)/t8-,9+,10+,27?/m0/s1

InChIKey

YSOFWAOVZULPNZ-AXOPFMGJSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]formamide

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]+	403.11258	182.9
[M+Na]+	425.09452	187.4
[M-H]-	401.09802	188.3
[M+NH4]+	420.13912	190.5
[M+K]+	441.06846	182.6
[M+H-H2O]+	385.10256	176.0
[M+HCOO]-	447.10350	211.5
[M+CH3COO]-	461.11915	222.7
[M+Na-2H]-	423.07997	188.2
[M]+	402.10475	183.1
[M]-	402.10585	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.11258

182.9

[M+Na]+

425.09452

187.4

[M-H]-

401.09802

188.3

[M+NH4]+

420.13912

190.5

[M+K]+

441.06846

182.6

[M+H-H2O]+

385.10256

176.0

[M+HCOO]-

447.10350

211.5

[M+CH3COO]-

461.11915

222.7

[M+Na-2H]-

423.07997

188.2

[M]+

402.10475

183.1

[M]-

402.10585

183.1

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

3'-azido-3'-deoxythymidine 5'-(ethyl)(aminocarbonyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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