CID 142604171

((3ar,4r,6r,6ar)-2,2-dimethyl-6-(2-oxo-4-(1h-1,2,4-triazol-1-yl)pyrimidin-1(2h)-yl)tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl isobutyrate

Structural Information

Molecular Formula
C18H23N5O6
SMILES
CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=NC3=O)N4C=NC=N4)OC(O2)(C)C
InChI
InChI=1S/C18H23N5O6/c1-10(2)16(24)26-7-11-13-14(29-18(3,4)28-13)15(27-11)22-6-5-12(21-17(22)25)23-9-19-8-20-23/h5-6,8-11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m1/s1
InChIKey
KHRVXGYHTALJEX-NMFUWQPSSA-N
Compound name
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.16483 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17211 188.3
[M+Na]+ 428.15405 198.1
[M+NH4]+ 423.19865 192.4
[M+K]+ 444.12799 201.2
[M-H]- 404.15755 191.5
[M+Na-2H]- 426.13950 189.7
[M]+ 405.16428 190.4
[M]- 405.16538 190.4
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

No patent data available for this compound.