PubChemLite - 2',3'-dideoxy-2',3'-didehydrothymidine 5'-(cyclohexyl)(ethoxycarbonylmethyl)phosphonate (C20H29N2O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3CCCCC3

InChI

InChI=1S/C20H29N2O8P/c1-3-27-18(23)13-31(26,30-15-7-5-4-6-8-15)28-12-16-9-10-17(29-16)22-11-14(2)19(24)21-20(22)25/h9-11,15-17H,3-8,12-13H2,1-2H3,(H,21,24,25)/t16-,17+,31?/m0/s1

InChIKey

UASGLLVOXYDWNW-FHHHLIFNSA-N

Compound name

ethyl 2-[cyclohexyloxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]acetate

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]+	457.17342	201.8
[M+Na]+	479.15536	204.5
[M-H]-	455.15886	206.2
[M+NH4]+	474.19996	206.9
[M+K]+	495.12930	204.1
[M+H-H2O]+	439.16340	190.0
[M+HCOO]-	501.16434	219.8
[M+CH3COO]-	515.17999	227.1
[M+Na-2H]-	477.14081	197.9
[M]+	456.16559	204.6
[M]-	456.16669	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17342

201.8

[M+Na]+

479.15536

204.5

[M-H]-

455.15886

206.2

[M+NH4]+

474.19996

206.9

[M+K]+

495.12930

204.1

[M+H-H2O]+

439.16340

190.0

[M+HCOO]-

501.16434

219.8

[M+CH3COO]-

515.17999

227.1

[M+Na-2H]-

477.14081

197.9

[M]+

456.16559

204.6

[M]-

456.16669

204.6

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

2',3'-dideoxy-2',3'-didehydrothymidine 5'-(cyclohexyl)(ethoxycarbonylmethyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe