PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl o-(6-hydroxyhexyl) carbonate (C17H25N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H25N5O7/c1-11-9-22(16(25)19-15(11)24)14-8-12(20-21-18)13(29-14)10-28-17(26)27-7-5-3-2-4-6-23/h9,12-14,23H,2-8,10H2,1H3,(H,19,24,25)/t12-,13+,14+/m0/s1

InChIKey

XHODDRASZPZHRF-BFHYXJOUSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 6-hydroxyhexyl 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]+	412.18266	194.4
[M+Na]+	434.16460	198.4
[M-H]-	410.16810	199.0
[M+NH4]+	429.20920	201.2
[M+K]+	450.13854	191.6
[M+H-H2O]+	394.17264	188.8
[M+HCOO]-	456.17358	216.3
[M+CH3COO]-	470.18923	220.1
[M+Na-2H]-	432.15005	197.9
[M]+	411.17483	196.3
[M]-	411.17593	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18266

194.4

[M+Na]+

434.16460

198.4

[M-H]-

410.16810

199.0

[M+NH4]+

429.20920

201.2

[M+K]+

450.13854

191.6

[M+H-H2O]+

394.17264

188.8

[M+HCOO]-

456.17358

216.3

[M+CH3COO]-

470.18923

220.1

[M+Na-2H]-

432.15005

197.9

[M]+

411.17483

196.3

[M]-

411.17593

196.3

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-(6-hydroxyhexyl) carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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