PubChemLite - 3-[(dixolan-4-yl)me]azt deriv. (C16H23N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CC2COC(O2)(C)C)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-]

InChI

InChI=1S/C16H23N5O6/c1-9-5-20(13-4-11(18-19-17)12(7-22)26-13)15(24)21(14(9)23)6-10-8-25-16(2,3)27-10/h5,10-13,22H,4,6-8H2,1-3H3/t10?,11-,12+,13+/m0/s1

InChIKey

DULBIDWSWXUCBW-FJAVPRTDSA-N

Compound name

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-[(2,2-dimethyl-1,3-dioxolan-4-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]+	382.17211	188.5
[M+Na]+	404.15405	195.4
[M-H]-	380.15755	199.7
[M+NH4]+	399.19865	198.5
[M+K]+	420.12799	190.8
[M+H-H2O]+	364.16209	185.5
[M+HCOO]-	426.16303	209.9
[M+CH3COO]-	440.17868	218.6
[M+Na-2H]-	402.13950	192.9
[M]+	381.16428	190.1
[M]-	381.16538	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17211

188.5

[M+Na]+

404.15405

195.4

[M-H]-

380.15755

199.7

[M+NH4]+

399.19865

198.5

[M+K]+

420.12799

190.8

[M+H-H2O]+

364.16209

185.5

[M+HCOO]-

426.16303

209.9

[M+CH3COO]-

440.17868

218.6

[M+Na-2H]-

402.13950

192.9

[M]+

381.16428

190.1

[M]-

381.16538

190.1

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

3-[(dixolan-4-yl)me]azt deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe