PubChemLite - 3-(thyminyl)azt (C17H21N7O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)CCN2C(=O)C(=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])C

InChI

InChI=1S/C17H21N7O6/c1-9-6-22(16(28)19-14(9)26)3-4-23-15(27)10(2)7-24(17(23)29)13-5-11(20-21-18)12(8-25)30-13/h6-7,11-13,25H,3-5,8H2,1-2H3,(H,19,26,28)/t11-,12+,13+/m0/s1

InChIKey

ZRBMVUWDMDVVFY-YNEHKIRRSA-N

Compound name

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]pyrimidine-2,4-dione

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]+	420.16261	199.7
[M+Na]+	442.14455	208.6
[M-H]-	418.14805	207.0
[M+NH4]+	437.18915	203.9
[M+K]+	458.11849	198.9
[M+H-H2O]+	402.15259	192.8
[M+HCOO]-	464.15353	220.7
[M+CH3COO]-	478.16918	225.1
[M+Na-2H]-	440.13000	203.2
[M]+	419.15478	200.1
[M]-	419.15588	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16261

199.7

[M+Na]+

442.14455

208.6

[M-H]-

418.14805

207.0

[M+NH4]+

437.18915

203.9

[M+K]+

458.11849

198.9

[M+H-H2O]+

402.15259

192.8

[M+HCOO]-

464.15353

220.7

[M+CH3COO]-

478.16918

225.1

[M+Na-2H]-

440.13000

203.2

[M]+

419.15478

200.1

[M]-

419.15588

200.1

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

3-(thyminyl)azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe