PubChemLite - 3'-(isoxazolyl-me)azt deriv. (C15H20N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CC2C=C(NO2)CO)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-]

InChI

InChI=1S/C15H20N6O6/c1-8-4-20(13-3-11(17-19-16)12(7-23)26-13)15(25)21(14(8)24)5-10-2-9(6-22)18-27-10/h2,4,10-13,18,22-23H,3,5-7H2,1H3/t10?,11-,12+,13+/m0/s1

InChIKey

NJNBENVIIRIKDJ-FJAVPRTDSA-N

Compound name

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-[[3-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-methylpyrimidine-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]+	381.15172	187.9
[M+Na]+	403.13366	193.9
[M-H]-	379.13716	195.1
[M+NH4]+	398.17826	194.4
[M+K]+	419.10760	186.6
[M+H-H2O]+	363.14170	183.1
[M+HCOO]-	425.14264	207.7
[M+CH3COO]-	439.15829	213.5
[M+Na-2H]-	401.11911	190.8
[M]+	380.14389	186.2
[M]-	380.14499	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.15172

187.9

[M+Na]+

403.13366

193.9

[M-H]-

379.13716

195.1

[M+NH4]+

398.17826

194.4

[M+K]+

419.10760

186.6

[M+H-H2O]+

363.14170

183.1

[M+HCOO]-

425.14264

207.7

[M+CH3COO]-

439.15829

213.5

[M+Na-2H]-

401.11911

190.8

[M]+

380.14389

186.2

[M]-

380.14499

186.2

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

3'-(isoxazolyl-me)azt deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe