PubChemLite - 3'-azido-3'-deoxythymidine 5'-aminocarbon-ylphosphonate (C11H15N6O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)N)O)N=[N+]=[N-]

InChI

InChI=1S/C11H15N6O7P/c1-5-3-17(11(20)14-9(5)18)8-2-6(15-16-13)7(24-8)4-23-25(21,22)10(12)19/h3,6-8H,2,4H2,1H3,(H2,12,19)(H,21,22)(H,14,18,20)/t6-,7+,8+/m0/s1

InChIKey

YFAORDJHSLXZRZ-XLPZGREQSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic 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]+	375.08125	173.9
[M+Na]+	397.06319	178.7
[M-H]-	373.06669	178.2
[M+NH4]+	392.10779	181.9
[M+K]+	413.03713	173.6
[M+H-H2O]+	357.07123	167.5
[M+HCOO]-	419.07217	201.6
[M+CH3COO]-	433.08782	214.4
[M+Na-2H]-	395.04864	179.7
[M]+	374.07342	171.5
[M]-	374.07452	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.08125

173.9

[M+Na]+

397.06319

178.7

[M-H]-

373.06669

178.2

[M+NH4]+

392.10779

181.9

[M+K]+

413.03713

173.6

[M+H-H2O]+

357.07123

167.5

[M+HCOO]-

419.07217

201.6

[M+CH3COO]-

433.08782

214.4

[M+Na-2H]-

395.04864

179.7

[M]+

374.07342

171.5

[M]-

374.07452

171.5

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'-aminocarbon-ylphosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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