PubChemLite - N,n'-dimethyl-2-imidazolidone-4-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester (C16H21N7O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CN(C(=O)N3C)C)N=[N+]=[N-]

InChI

InChI=1S/C16H21N7O6/c1-8-5-23(15(26)18-13(8)24)12-4-9(19-20-17)11(29-12)7-28-14(25)10-6-21(2)16(27)22(10)3/h5,9-12H,4,6-7H2,1-3H3,(H,18,24,26)/t9-,10?,11+,12+/m0/s1

InChIKey

RZZKVQOWQOEXBA-DYXFLFRNSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1,3-dimethyl-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]+	408.16261	194.8
[M+Na]+	430.14455	201.2
[M-H]-	406.14805	202.9
[M+NH4]+	425.18915	201.6
[M+K]+	446.11849	194.0
[M+H-H2O]+	390.15259	189.3
[M+HCOO]-	452.15353	214.8
[M+CH3COO]-	466.16918	223.6
[M+Na-2H]-	428.13000	195.2
[M]+	407.15478	193.6
[M]-	407.15588	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.16261

194.8

[M+Na]+

430.14455

201.2

[M-H]-

406.14805

202.9

[M+NH4]+

425.18915

201.6

[M+K]+

446.11849

194.0

[M+H-H2O]+

390.15259

189.3

[M+HCOO]-

452.15353

214.8

[M+CH3COO]-

466.16918

223.6

[M+Na-2H]-

428.13000

195.2

[M]+

407.15478

193.6

[M]-

407.15588

193.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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