PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl n-(3-aminipropyl) carbamate (C14H21N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21N7O5/c1-8-6-21(14(24)17-13(8)23)12-5-9(18-20-16)10(26-12)7-25-19-11(22)3-2-4-15/h6,9-10,12H,2-5,7,15H2,1H3,(H,19,22)(H,17,23,24)/t9-,10+,12+/m0/s1

InChIKey

XTQMSSNCHOQEMH-HOSYDEDBSA-N

Compound name

4-amino-N-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]butanamide

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]+	368.16771	181.5
[M+Na]+	390.14965	185.9
[M-H]-	366.15315	187.4
[M+NH4]+	385.19425	189.9
[M+K]+	406.12359	179.1
[M+H-H2O]+	350.15769	175.6
[M+HCOO]-	412.15863	206.9
[M+CH3COO]-	426.17428	219.6
[M+Na-2H]-	388.13510	186.7
[M]+	367.15988	179.2
[M]-	367.16098	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.16771

181.5

[M+Na]+

390.14965

185.9

[M-H]-

366.15315

187.4

[M+NH4]+

385.19425

189.9

[M+K]+

406.12359

179.1

[M+H-H2O]+

350.15769

175.6

[M+HCOO]-

412.15863

206.9

[M+CH3COO]-

426.17428

219.6

[M+Na-2H]-

388.13510

186.7

[M]+

367.15988

179.2

[M]-

367.16098

179.2

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 n-(3-aminipropyl) carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe