CID 156614153

2s-isopropyl-5r-methyl-1r-cyclohexyl (2r,5s)-5-(4-amino-2-oxo-2h-pyrimidin-1-yl)-(1.3)-oxathiolane-2-carboxylate

Structural Information

Molecular Formula
C18H27N3O4S
SMILES
C[C@@H]1CC[C@H](C(C1)OC(=O)[C@@H]2OC(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-AOVPGMMVSA-N
Compound name
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.17224 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.179516 191.0
[M+Na]+ 404.161458 195.5
[M-H]- 380.164964 197.8
[M+NH4]+ 399.206063 200.5
[M+K]+ 420.135398 193.1
[M+H-H2O]+ 364.169500 182.6
[M+HCOO]- 426.170441 200.2
[M+CH3COO]- 440.186091 219.3
[M+Na-2H]- 402.146906 184.5
[M]+ 381.17169142 190.1
[M]- 381.17278858 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.