CID 3009772

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

Structural Information

Molecular Formula
C23H34F2N4O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN3CCOCC3
InChI
InChI=1S/C23H34F2N4O2S/c1-19(32-14-6-4-2-3-5-9-28-10-12-31-13-11-28)23(30,16-29-18-26-17-27-29)21-8-7-20(24)15-22(21)25/h7-8,15,17-19,30H,2-6,9-14,16H2,1H3/t19-,23-/m1/s1
InChIKey
NEGWXCPBXAGUHV-AUSIDOKSSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(7-morpholin-4-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

468.23706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.24434 211.4
[M+Na]+ 491.22628 214.2
[M-H]- 467.22978 210.9
[M+NH4]+ 486.27088 214.1
[M+K]+ 507.20022 208.4
[M+H-H2O]+ 451.23432 198.9
[M+HCOO]- 513.23526 214.2
[M+CH3COO]- 527.25091 229.9
[M+Na-2H]- 489.21173 206.5
[M]+ 468.23651 211.0
[M]- 468.23761 211.0
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.