CID 142604171

2346620-54-8

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 189.9
[M+Na]+ 428.15405 198.4
[M-H]- 404.15755 197.6
[M+NH4]+ 423.19865 198.0
[M+K]+ 444.12799 199.7
[M+H-H2O]+ 388.16209 182.7
[M+HCOO]- 450.16303 202.0
[M+CH3COO]- 464.17868 199.6
[M+Na-2H]- 426.13950 185.7
[M]+ 405.16428 197.1
[M]- 405.16538 197.1
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.