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 181.5
[M+Na]+ 378.17882 191.1
[M-H]- 354.18232 190.6
[M+NH4]+ 373.22342 194.7
[M+K]+ 394.15276 190.0
[M+H-H2O]+ 338.18686 172.6
[M+HCOO]- 400.18780 197.5
[M+CH3COO]- 414.20345 192.7
[M+Na-2H]- 376.16427 184.6
[M]+ 355.18905 187.0
[M]- 355.19015 187.0
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.