PubChemLite - 3'-azido-3'-deoxythymidine-5'-dodecyl(ethyl glycolyl)phosphate (C26H44N5O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H44N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-37-41(35,39-19-24(32)36-5-2)38-18-22-21(29-30-27)16-23(40-22)31-17-20(3)25(33)28-26(31)34/h17,21-23H,4-16,18-19H2,1-3H3,(H,28,33,34)/t21-,22+,23+,41?/m0/s1

InChIKey

WIWMNYCDOPJQQR-BBLWWCEQSA-N

Compound name

ethyl 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-dodecoxyphosphoryl]oxyacetate

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]+	602.29494	245.5
[M+Na]+	624.27688	261.5
[M-H]-	600.28038	251.7
[M+NH4]+	619.32148	257.0
[M+K]+	640.25082	249.3
[M+H-H2O]+	584.28492	234.8
[M+HCOO]-	646.28586	274.0
[M+CH3COO]-	660.30151	259.8
[M+Na-2H]-	622.26233	232.2
[M]+	601.28711	239.3
[M]-	601.28821	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.29494

245.5

[M+Na]+

624.27688

261.5

[M-H]-

600.28038

251.7

[M+NH4]+

619.32148

257.0

[M+K]+

640.25082

249.3

[M+H-H2O]+

584.28492

234.8

[M+HCOO]-

646.28586

274.0

[M+CH3COO]-

660.30151

259.8

[M+Na-2H]-

622.26233

232.2

[M]+

601.28711

239.3

[M]-

601.28821

239.3

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'-dodecyl(ethyl glycolyl)phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe