CID 3009774

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

Structural Information

Molecular Formula
C23H35F2N5OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN3CCNCC3
InChI
InChI=1S/C23H35F2N5OS/c1-19(32-14-6-4-2-3-5-11-29-12-9-26-10-13-29)23(31,16-30-18-27-17-28-30)21-8-7-20(24)15-22(21)25/h7-8,15,17-19,26,31H,2-6,9-14,16H2,1H3/t19-,23-/m1/s1
InChIKey
MRUSUGFKRWJUQR-AUSIDOKSSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(7-piperazin-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

467.25305 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.26033 210.3
[M+Na]+ 490.24227 212.7
[M-H]- 466.24577 206.5
[M+NH4]+ 485.28687 212.3
[M+K]+ 506.21621 204.4
[M+H-H2O]+ 450.25031 197.5
[M+HCOO]- 512.25125 210.9
[M+CH3COO]- 526.26690 228.1
[M+Na-2H]- 488.22772 204.8
[M]+ 467.25250 206.8
[M]- 467.25360 206.8
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.