CID 3009769

Chembl418603

Structural Information

Molecular Formula
C20H29F2N3O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCCO
InChI
InChI=1S/C20H29F2N3O2S/c1-16(28-11-7-5-3-2-4-6-10-26)20(27,13-25-15-23-14-24-25)18-9-8-17(21)12-19(18)22/h8-9,12,14-16,26-27H,2-7,10-11,13H2,1H3/t16-,20-/m1/s1
InChIKey
NAZDVMABMVBLLC-OXQOHEQNSA-N
Compound name
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyloctan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.19485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.20213 197.6
[M+Na]+ 436.18407 202.7
[M-H]- 412.18757 194.4
[M+NH4]+ 431.22867 205.2
[M+K]+ 452.15801 195.9
[M+H-H2O]+ 396.19211 186.9
[M+HCOO]- 458.19305 204.7
[M+CH3COO]- 472.20870 219.0
[M+Na-2H]- 434.16952 193.9
[M]+ 413.19430 200.1
[M]- 413.19540 200.1
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.