PubChemLite - 2',3'-didehydro-2',3'-dideoxythymidine 5'-[ethyl (methyl,l-alaninyl)] phosphoamidate (C16H24N3O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H24N3O8P/c1-5-25-28(23,18-11(3)15(21)24-4)26-9-12-6-7-13(27-12)19-8-10(2)14(20)17-16(19)22/h6-8,11-13H,5,9H2,1-4H3,(H,18,23)(H,17,20,22)/t11-,12-,13+,28?/m0/s1

InChIKey

HYTJYHVLZKVORZ-WBWCOSOQSA-N

Compound name

methyl (2S)-2-[[ethoxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

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]+	418.13738	191.1
[M+Na]+	440.11932	196.1
[M-H]-	416.12282	193.9
[M+NH4]+	435.16392	198.3
[M+K]+	456.09326	196.9
[M+H-H2O]+	400.12736	180.4
[M+HCOO]-	462.12830	213.6
[M+CH3COO]-	476.14395	224.2
[M+Na-2H]-	438.10477	189.4
[M]+	417.12955	198.1
[M]-	417.13065	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13738

191.1

[M+Na]+

440.11932

196.1

[M-H]-

416.12282

193.9

[M+NH4]+

435.16392

198.3

[M+K]+

456.09326

196.9

[M+H-H2O]+

400.12736

180.4

[M+HCOO]-

462.12830

213.6

[M+CH3COO]-

476.14395

224.2

[M+Na-2H]-

438.10477

189.4

[M]+

417.12955

198.1

[M]-

417.13065

198.1

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

2',3'-didehydro-2',3'-dideoxythymidine 5'-[ethyl (methyl,l-alaninyl)] phosphoamidate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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