PubChemLite - [(5ar,6r,7s,8s,9ar)-6-acetoxy-8-methyl-2,4-dioxo-1,5a,6,7,8,9a-hexahydropyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidin-7-yl] acetate (C14H16N2O8S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)OC3=C(S2)C(=O)NC(=O)N3)OC(=O)C)OC(=O)C

InChI

InChI=1S/C14H16N2O8S/c1-4-7(22-5(2)17)8(23-6(3)18)9-13(21-4)24-12-10(25-9)11(19)15-14(20)16-12/h4,7-9,13H,1-3H3,(H2,15,16,19,20)/t4-,7-,8+,9+,13+/m0/s1

InChIKey

CHQDYFFRBKOLPX-HTRIKHMKSA-N

Compound name

[(1R,10R,11R,12S,13S)-11-acetyloxy-13-methyl-5,7-dioxo-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-en-12-yl] acetate

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]+	373.07002	177.2
[M+Na]+	395.05196	184.7
[M-H]-	371.05546	178.4
[M+NH4]+	390.09656	185.2
[M+K]+	411.02590	184.1
[M+H-H2O]+	355.06000	170.3
[M+HCOO]-	417.06094	181.7
[M+CH3COO]-	431.07659	211.7
[M+Na-2H]-	393.03741	178.6
[M]+	372.06219	181.6
[M]-	372.06329	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.07002

177.2

[M+Na]+

395.05196

184.7

[M-H]-

371.05546

178.4

[M+NH4]+

390.09656

185.2

[M+K]+

411.02590

184.1

[M+H-H2O]+

355.06000

170.3

[M+HCOO]-

417.06094

181.7

[M+CH3COO]-

431.07659

211.7

[M+Na-2H]-

393.03741

178.6

[M]+

372.06219

181.6

[M]-

372.06329

181.6

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

[(5ar,6r,7s,8s,9ar)-6-acetoxy-8-methyl-2,4-dioxo-1,5a,6,7,8,9a-hexahydropyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidin-7-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe