PubChemLite - 5'-o-decanoyl azt (C20H31N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H31N5O5/c1-3-4-5-6-7-8-9-10-18(26)29-13-16-15(23-24-21)11-17(30-16)25-12-14(2)19(27)22-20(25)28/h12,15-17H,3-11,13H2,1-2H3,(H,22,27,28)/t15-,16+,17+/m0/s1

InChIKey

VDDXYEVAWMCTGT-GVDBMIGSSA-N

Compound name

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

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]+	422.23978	204.3
[M+Na]+	444.22172	208.1
[M-H]-	420.22522	209.7
[M+NH4]+	439.26632	211.6
[M+K]+	460.19566	200.1
[M+H-H2O]+	404.22976	198.3
[M+HCOO]-	466.23070	226.4
[M+CH3COO]-	480.24635	227.6
[M+Na-2H]-	442.20717	205.9
[M]+	421.23195	206.5
[M]-	421.23305	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.23978

204.3

[M+Na]+

444.22172

208.1

[M-H]-

420.22522

209.7

[M+NH4]+

439.26632

211.6

[M+K]+

460.19566

200.1

[M+H-H2O]+

404.22976

198.3

[M+HCOO]-

466.23070

226.4

[M+CH3COO]-

480.24635

227.6

[M+Na-2H]-

442.20717

205.9

[M]+

421.23195

206.5

[M]-

421.23305

206.5

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

5'-o-decanoyl azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe