PubChemLite - 2-pyrrolidone-5-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester (C15H18N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CCC(=O)N3)N=[N+]=[N-]

InChI

InChI=1S/C15H18N6O6/c1-7-5-21(15(25)18-13(7)23)12-4-9(19-20-16)10(27-12)6-26-14(24)8-2-3-11(22)17-8/h5,8-10,12H,2-4,6H2,1H3,(H,17,22)(H,18,23,25)/t8?,9-,10+,12+/m0/s1

InChIKey

WQXKXJYAVHURFZ-CATGTTOSSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-oxopyrrolidine-2-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]+	379.13606	184.4
[M+Na]+	401.11800	189.2
[M-H]-	377.12150	191.8
[M+NH4]+	396.16260	192.5
[M+K]+	417.09194	181.8
[M+H-H2O]+	361.12604	179.4
[M+HCOO]-	423.12698	204.9
[M+CH3COO]-	437.14263	212.8
[M+Na-2H]-	399.10345	186.3
[M]+	378.12823	180.1
[M]-	378.12933	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.13606

184.4

[M+Na]+

401.11800

189.2

[M-H]-

377.12150

191.8

[M+NH4]+

396.16260

192.5

[M+K]+

417.09194

181.8

[M+H-H2O]+

361.12604

179.4

[M+HCOO]-

423.12698

204.9

[M+CH3COO]-

437.14263

212.8

[M+Na-2H]-

399.10345

186.3

[M]+

378.12823

180.1

[M]-

378.12933

180.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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