PubChemLite - La-azt (C28H43N5O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]

InChI

InChI=1S/C28H43N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(34)37-21-24-23(31-32-29)19-25(38-24)33-20-22(2)27(35)30-28(33)36/h7-8,10-11,20,23-25H,3-6,9,12-19,21H2,1-2H3,(H,30,35,36)/b8-7-,11-10-/t23-,24+,25+/m0/s1

InChIKey

UOGAKJCNYOWKSA-BSPLYBIPSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

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]+	530.33368	238.3
[M+Na]+	552.31562	239.1
[M-H]-	528.31912	242.3
[M+NH4]+	547.36022	241.1
[M+K]+	568.28956	228.4
[M+H-H2O]+	512.32366	231.0
[M+HCOO]-	574.32460	258.0
[M+CH3COO]-	588.34025	248.3
[M+Na-2H]-	550.30107	236.0
[M]+	529.32585	241.6
[M]-	529.32695	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.33368

238.3

[M+Na]+

552.31562

239.1

[M-H]-

528.31912

242.3

[M+NH4]+

547.36022

241.1

[M+K]+

568.28956

228.4

[M+H-H2O]+

512.32366

231.0

[M+HCOO]-

574.32460

258.0

[M+CH3COO]-

588.34025

248.3

[M+Na-2H]-

550.30107

236.0

[M]+

529.32585

241.6

[M]-

529.32695

241.6

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

La-azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe