CID 3062609

98519-34-7

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCC[C@H]1C(CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)(C)C
InChI
InChI=1S/C20H25N3O3/c1-4-7-17-19(2,3)12-24-20(26-17,11-23-14-21-13-22-23)18-10-15-8-5-6-9-16(15)25-18/h5-6,8-10,13-14,17H,4,7,11-12H2,1-3H3/t17-,20+/m0/s1
InChIKey
XLCJQVYEZGZAEK-FXAWDEMLSA-N
Compound name
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-5,5-dimethyl-4-propyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1896 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 180.0
[M+Na]+ 378.17882 194.2
[M+NH4]+ 373.22342 189.7
[M+K]+ 394.15276 188.1
[M-H]- 354.18232 187.7
[M+Na-2H]- 376.16427 188.1
[M]+ 355.18905 184.7
[M]- 355.19015 184.7
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.