PubChemLite - 3-azido-3'-deoxythymidin-5'-yl o-(3-carboxypropyl) carbonate (C19H27N5O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27N5O8/c1-11-9-24(17(27)21-16(11)26)14-8-12(22-23-20)13(31-14)10-30-18(28)29-7-5-6-15(25)32-19(2,3)4/h9,12-14H,5-8,10H2,1-4H3,(H,21,26,27)/t12-,13+,14+/m0/s1

InChIKey

GKXGYVWXTHJRBL-BFHYXJOUSA-N

Compound name

tert-butyl 4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxycarbonyloxy]butanoate

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]+	454.19325	204.4
[M+Na]+	476.17519	208.1
[M-H]-	452.17869	210.7
[M+NH4]+	471.21979	210.2
[M+K]+	492.14913	203.2
[M+H-H2O]+	436.18323	199.5
[M+HCOO]-	498.18417	225.0
[M+CH3COO]-	512.19982	229.5
[M+Na-2H]-	474.16064	208.7
[M]+	453.18542	208.2
[M]-	453.18652	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.19325

204.4

[M+Na]+

476.17519

208.1

[M-H]-

452.17869

210.7

[M+NH4]+

471.21979

210.2

[M+K]+

492.14913

203.2

[M+H-H2O]+

436.18323

199.5

[M+HCOO]-

498.18417

225.0

[M+CH3COO]-

512.19982

229.5

[M+Na-2H]-

474.16064

208.7

[M]+

453.18542

208.2

[M]-

453.18652

208.2

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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