PubChemLite - 2-imidazolidone-4-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester (C14H17N7O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CNC(=O)N3)N=[N+]=[N-]

InChI

InChI=1S/C14H17N7O6/c1-6-4-21(14(25)18-11(6)22)10-2-7(19-20-15)9(27-10)5-26-12(23)8-3-16-13(24)17-8/h4,7-10H,2-3,5H2,1H3,(H2,16,17,24)(H,18,22,25)/t7-,8?,9+,10+/m0/s1

InChIKey

UZOXFMMNQVZOPL-NKSXPTFNSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-oxoimidazolidine-4-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]+	380.13130	183.9
[M+Na]+	402.11324	188.6
[M-H]-	378.11674	189.1
[M+NH4]+	397.15784	189.9
[M+K]+	418.08718	180.4
[M+H-H2O]+	362.12128	178.5
[M+HCOO]-	424.12222	201.9
[M+CH3COO]-	438.13787	210.7
[M+Na-2H]-	400.09869	186.0
[M]+	379.12347	177.9
[M]-	379.12457	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.13130

183.9

[M+Na]+

402.11324

188.6

[M-H]-

378.11674

189.1

[M+NH4]+

397.15784

189.9

[M+K]+

418.08718

180.4

[M+H-H2O]+

362.12128

178.5

[M+HCOO]-

424.12222

201.9

[M+CH3COO]-

438.13787

210.7

[M+Na-2H]-

400.09869

186.0

[M]+

379.12347

177.9

[M]-

379.12457

177.9

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

2-imidazolidone-4-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe