PubChemLite - 1-(2,3-dideoxy-5-linoyl-.beta.-d-glycero-pent-2-enofuranosyl)thymidine (C28H40N2O5)

Structural Information

Molecular Formula

SMILES

C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C

InChI

InChI=1S/C28H40N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)34-22-24-19-20-25(35-24)30-21-23(2)27(32)29-28(30)33/h3-4,6-7,9-10,19-21,24-25H,5,8,11-18,22H2,1-2H3,(H,29,32,33)/b4-3+,7-6+,10-9+/t24-,25+/m0/s1

InChIKey

JSKMPDXNYLRSMA-SOAICDBMSA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl (10E,13E,16E)-octadeca-10,13,16-trienoate

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]+	485.30101	224.0
[M+Na]+	507.28295	227.6
[M-H]-	483.28645	225.5
[M+NH4]+	502.32755	228.7
[M+K]+	523.25689	220.6
[M+H-H2O]+	467.29099	213.7
[M+HCOO]-	529.29193	238.9
[M+CH3COO]-	543.30758	235.8
[M+Na-2H]-	505.26840	217.7
[M]+	484.29318	230.5
[M]-	484.29428	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.30101

224.0

[M+Na]+

507.28295

227.6

[M-H]-

483.28645

225.5

[M+NH4]+

502.32755

228.7

[M+K]+

523.25689

220.6

[M+H-H2O]+

467.29099

213.7

[M+HCOO]-

529.29193

238.9

[M+CH3COO]-

543.30758

235.8

[M+Na-2H]-

505.26840

217.7

[M]+

484.29318

230.5

[M]-

484.29428

230.5

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

1-(2,3-dideoxy-5-linoyl-.beta.-d-glycero-pent-2-enofuranosyl)thymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe