PubChemLite - 1-[2,3-dideoxy-5-[(hexadecyloxy)carbonyl]-.beta.-d-glycero-pent-2-enofuranosyl] thymidine (C27H44N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-27(32)34-21-23-17-18-24(35-23)29-20-22(2)25(30)28-26(29)31/h17-18,20,23-24H,3-16,19,21H2,1-2H3,(H,28,30,31)/t23-,24+/m0/s1

InChIKey

FMMKYAKWPSPRHF-BJKOFHAPSA-N

Compound name

hexadecyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl carbonate

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]+	493.32723	224.9
[M+Na]+	515.30917	227.5
[M-H]-	491.31267	226.4
[M+NH4]+	510.35377	229.2
[M+K]+	531.28311	223.3
[M+H-H2O]+	475.31721	214.2
[M+HCOO]-	537.31815	239.6
[M+CH3COO]-	551.33380	238.1
[M+Na-2H]-	513.29462	219.3
[M]+	492.31940	234.7
[M]-	492.32050	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.32723

224.9

[M+Na]+

515.30917

227.5

[M-H]-

491.31267

226.4

[M+NH4]+

510.35377

229.2

[M+K]+

531.28311

223.3

[M+H-H2O]+

475.31721

214.2

[M+HCOO]-

537.31815

239.6

[M+CH3COO]-

551.33380

238.1

[M+Na-2H]-

513.29462

219.3

[M]+

492.31940

234.7

[M]-

492.32050

234.7

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-[(hexadecyloxy)carbonyl]-.beta.-d-glycero-pent-2-enofuranosyl] thymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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