PubChemLite - 3'-azido-3'-deoxythymidine 5'-(ethyl)(aminocarbonylmethyl)phosphonate (C14H21N6O7P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CC(=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/C14H21N6O7P/c1-3-25-28(24,7-11(15)21)26-6-10-9(18-19-16)4-12(27-10)20-5-8(2)13(22)17-14(20)23/h5,9-10,12H,3-4,6-7H2,1-2H3,(H2,15,21)(H,17,22,23)/t9-,10+,12+,28?/m0/s1

InChIKey

KDFWTCJAEDVKIB-IFVLVVTFSA-N

Compound name

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

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]+	417.12822	187.6
[M+Na]+	439.11016	191.5
[M-H]-	415.11366	192.7
[M+NH4]+	434.15476	194.5
[M+K]+	455.08410	186.6
[M+H-H2O]+	399.11820	180.4
[M+HCOO]-	461.11914	215.8
[M+CH3COO]-	475.13479	225.7
[M+Na-2H]-	437.09561	192.4
[M]+	416.12039	188.0
[M]-	416.12149	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.12822

187.6

[M+Na]+

439.11016

191.5

[M-H]-

415.11366

192.7

[M+NH4]+

434.15476

194.5

[M+K]+

455.08410

186.6

[M+H-H2O]+

399.11820

180.4

[M+HCOO]-

461.11914

215.8

[M+CH3COO]-

475.13479

225.7

[M+Na-2H]-

437.09561

192.4

[M]+

416.12039

188.0

[M]-

416.12149

188.0

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)(aminocarbonylmethyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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