CID 3009771

Acetamide, n-[7-[[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]thio]heptyl]-

Structural Information

Molecular Formula
C21H30F2N4O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCNC(=O)C
InChI
InChI=1S/C21H30F2N4O2S/c1-16(30-11-7-5-3-4-6-10-25-17(2)28)21(29,13-27-15-24-14-26-27)19-9-8-18(22)12-20(19)23/h8-9,12,14-16,29H,3-7,10-11,13H2,1-2H3,(H,25,28)/t16-,21-/m1/s1
InChIKey
MZQDNMVFYQWJDI-IIBYNOLFSA-N
Compound name
N-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.20575 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21303 204.6
[M+Na]+ 463.19497 208.7
[M-H]- 439.19847 202.7
[M+NH4]+ 458.23957 211.3
[M+K]+ 479.16891 202.4
[M+H-H2O]+ 423.20301 193.3
[M+HCOO]- 485.20395 213.0
[M+CH3COO]- 499.21960 228.7
[M+Na-2H]- 461.18042 200.7
[M]+ 440.20520 207.1
[M]- 440.20630 207.1
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.