PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl o-(5-hydroxypentyl) carbonate (C16H23N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H23N5O7/c1-10-8-21(15(24)18-14(10)23)13-7-11(19-20-17)12(28-13)9-27-16(25)26-6-4-2-3-5-22/h8,11-13,22H,2-7,9H2,1H3,(H,18,23,24)/t11-,12+,13+/m0/s1

InChIKey

YXHFTLLFGHXAQZ-YNEHKIRRSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-hydroxypentyl 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]+	398.16704	189.9
[M+Na]+	420.14898	194.3
[M-H]-	396.15248	194.7
[M+NH4]+	415.19358	197.2
[M+K]+	436.12292	187.8
[M+H-H2O]+	380.15702	184.5
[M+HCOO]-	442.15796	212.2
[M+CH3COO]-	456.17361	217.2
[M+Na-2H]-	418.13443	193.9
[M]+	397.15921	191.5
[M]-	397.16031	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16704

189.9

[M+Na]+

420.14898

194.3

[M-H]-

396.15248

194.7

[M+NH4]+

415.19358

197.2

[M+K]+

436.12292

187.8

[M+H-H2O]+

380.15702

184.5

[M+HCOO]-

442.15796

212.2

[M+CH3COO]-

456.17361

217.2

[M+Na-2H]-

418.13443

193.9

[M]+

397.15921

191.5

[M]-

397.16031

191.5

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-(5-hydroxypentyl) carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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