CID 3009775

(2r,3r)-2-(2,4-difluorophenyl)-3-[7-(4-methylpiperazin-1-yl)heptylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C24H37F2N5OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN3CCN(CC3)C
InChI
InChI=1S/C24H37F2N5OS/c1-20(33-15-7-5-3-4-6-10-30-13-11-29(2)12-14-30)24(32,17-31-19-27-18-28-31)22-9-8-21(25)16-23(22)26/h8-9,16,18-20,32H,3-7,10-15,17H2,1-2H3/t20-,24-/m1/s1
InChIKey
MXUKBYQIWLYMHI-HYBUGGRVSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[7-(4-methylpiperazin-1-yl)heptylsulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.26868 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.27596 216.3
[M+Na]+ 504.25790 219.5
[M-H]- 480.26140 214.1
[M+NH4]+ 499.30250 218.7
[M+K]+ 520.23184 211.7
[M+H-H2O]+ 464.26594 203.2
[M+HCOO]- 526.26688 217.9
[M+CH3COO]- 540.28253 234.4
[M+Na-2H]- 502.24335 209.8
[M]+ 481.26813 215.2
[M]- 481.26923 215.2
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.