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]+ 356.196876 181.5
[M+Na]+ 378.178818 191.1
[M-H]- 354.182324 190.6
[M+NH4]+ 373.223423 194.7
[M+K]+ 394.152758 190.0
[M+H-H2O]+ 338.186860 172.6
[M+HCOO]- 400.187801 197.5
[M+CH3COO]- 414.203451 192.7
[M+Na-2H]- 376.164266 184.6
[M]+ 355.18905142 187.0
[M]- 355.19014858 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.