PubChemLite - (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5s)-5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate (C18H27N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2O[C@@H](CS2)N3C=CC(=NC3=O)N)C(C)C

InChI

InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12+,13-,15+,17-/m1/s1

InChIKey

QMYKWNYBSBURDT-JINKPPJBSA-N

Compound name

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

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]+	382.17952	191.0
[M+Na]+	404.16146	195.5
[M-H]-	380.16496	197.8
[M+NH4]+	399.20606	200.5
[M+K]+	420.13540	193.1
[M+H-H2O]+	364.16950	182.6
[M+HCOO]-	426.17044	200.2
[M+CH3COO]-	440.18609	219.3
[M+Na-2H]-	402.14691	184.5
[M]+	381.17169	190.1
[M]-	381.17279	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17952

191.0

[M+Na]+

404.16146

195.5

[M-H]-

380.16496

197.8

[M+NH4]+

399.20606

200.5

[M+K]+

420.13540

193.1

[M+H-H2O]+

364.16950

182.6

[M+HCOO]-

426.17044

200.2

[M+CH3COO]-

440.18609

219.3

[M+Na-2H]-

402.14691

184.5

[M]+

381.17169

190.1

[M]-

381.17279

190.1

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

(1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5s)-5-(4-amino-2-oxo-1(2h)-pyrimidinyl)-1,3-oxathiolane-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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