PubChemLite - 4-imidazolecarboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester (C14H15N7O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CN=CN3)N=[N+]=[N-]

InChI

InChI=1S/C14H15N7O5/c1-7-4-21(14(24)18-12(7)22)11-2-8(19-20-15)10(26-11)5-25-13(23)9-3-16-6-17-9/h3-4,6,8,10-11H,2,5H2,1H3,(H,16,17)(H,18,22,24)/t8-,10+,11+/m0/s1

InChIKey

LJUAIUPJTCTIGO-JMJZKYOTSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1H-imidazole-5-carboxylate

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]+	362.12074	179.4
[M+Na]+	384.10268	185.6
[M-H]-	360.10618	186.2
[M+NH4]+	379.14728	186.9
[M+K]+	400.07662	177.8
[M+H-H2O]+	344.11072	173.3
[M+HCOO]-	406.11166	201.4
[M+CH3COO]-	420.12731	209.2
[M+Na-2H]-	382.08813	183.8
[M]+	361.11291	176.8
[M]-	361.11401	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.12074

179.4

[M+Na]+

384.10268

185.6

[M-H]-

360.10618

186.2

[M+NH4]+

379.14728

186.9

[M+K]+

400.07662

177.8

[M+H-H2O]+

344.11072

173.3

[M+HCOO]-

406.11166

201.4

[M+CH3COO]-

420.12731

209.2

[M+Na-2H]-

382.08813

183.8

[M]+

361.11291

176.8

[M]-

361.11401

176.8

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

4-imidazolecarboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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