CID 10091246

147027-10-9

Structural Information

Molecular Formula
C18H27N3O4S
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

compound 2d structure
1
Annotation Hits

0
References

26
Patents

381.17224 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17952 189.5
[M+Na]+ 404.16146 197.9
[M+NH4]+ 399.20606 194.8
[M+K]+ 420.13540 194.3
[M-H]- 380.16496 193.6
[M+Na-2H]- 402.14691 191.6
[M]+ 381.17169 191.9
[M]- 381.17279 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe