CID 3009778

8-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyloctanamide

Structural Information

Molecular Formula
C20H28F2N4O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCC(=O)N
InChI
InChI=1S/C20H28F2N4O2S/c1-15(29-10-6-4-2-3-5-7-19(23)27)20(28,12-26-14-24-13-25-26)17-9-8-16(21)11-18(17)22/h8-9,11,13-15,28H,2-7,10,12H2,1H3,(H2,23,27)/t15-,20-/m1/s1
InChIKey
XMGXOKUOEJNTQT-FOIQADDNSA-N
Compound name
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.1901 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19738 200.1
[M+Na]+ 449.17932 204.6
[M-H]- 425.18282 197.9
[M+NH4]+ 444.22392 207.0
[M+K]+ 465.15326 198.2
[M+H-H2O]+ 409.18736 189.1
[M+HCOO]- 471.18830 208.2
[M+CH3COO]- 485.20395 225.9
[M+Na-2H]- 447.16477 195.8
[M]+ 426.18955 201.4
[M]- 426.19065 201.4
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.