PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl o-(3-carboxypropyl) carbonate (C15H19N5O8)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OCCCC(=O)O)N=[N+]=[N-]

InChI

InChI=1S/C15H19N5O8/c1-8-6-20(14(24)17-13(8)23)11-5-9(18-19-16)10(28-11)7-27-15(25)26-4-2-3-12(21)22/h6,9-11H,2-5,7H2,1H3,(H,21,22)(H,17,23,24)/t9-,10+,11+/m0/s1

InChIKey

DWCYMGRPFGKESM-HBNTYKKESA-N

Compound name

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

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]+	398.13063	186.2
[M+Na]+	420.11257	190.7
[M-H]-	396.11607	191.3
[M+NH4]+	415.15717	193.2
[M+K]+	436.08651	185.1
[M+H-H2O]+	380.12061	181.1
[M+HCOO]-	442.12155	208.2
[M+CH3COO]-	456.13720	216.5
[M+Na-2H]-	418.09802	190.0
[M]+	397.12280	187.5
[M]-	397.12390	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.13063

186.2

[M+Na]+

420.11257

190.7

[M-H]-

396.11607

191.3

[M+NH4]+

415.15717

193.2

[M+K]+

436.08651

185.1

[M+H-H2O]+

380.12061

181.1

[M+HCOO]-

442.12155

208.2

[M+CH3COO]-

456.13720

216.5

[M+Na-2H]-

418.09802

190.0

[M]+

397.12280

187.5

[M]-

397.12390

187.5

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

3'-azido-3'-deoxythymidin-5'-yl o-(3-carboxypropyl) carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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