CID 3009776

(2r,3r)-2-(2,4-difluorophenyl)-3-(7-pyrrolidin-1-ylheptylsulfanyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C23H34F2N4OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN3CCCC3
InChI
InChI=1S/C23H34F2N4OS/c1-19(31-14-8-4-2-3-5-11-28-12-6-7-13-28)23(30,16-29-18-26-17-27-29)21-10-9-20(24)15-22(21)25/h9-10,15,17-19,30H,2-8,11-14,16H2,1H3/t19-,23-/m1/s1
InChIKey
CDHPPCCEGBDCCS-AUSIDOKSSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(7-pyrrolidin-1-ylheptylsulfanyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.24213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.24941 207.9
[M+Na]+ 475.23135 211.8
[M-H]- 451.23485 207.9
[M+NH4]+ 470.27595 214.8
[M+K]+ 491.20529 205.3
[M+H-H2O]+ 435.23939 196.2
[M+HCOO]- 497.24033 213.8
[M+CH3COO]- 511.25598 227.3
[M+Na-2H]- 473.21680 200.7
[M]+ 452.24158 208.3
[M]- 452.24268 208.3
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.