CID 3009756

Chembl288912

Structural Information

Molecular Formula
C22H33F2N3OS
SMILES
CCCCCCCCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C22H33F2N3OS/c1-3-4-5-6-7-8-9-10-13-29-18(2)22(28,15-27-17-25-16-26-27)20-12-11-19(23)14-21(20)24/h11-12,14,16-18,28H,3-10,13,15H2,1-2H3/t18-,22-/m1/s1
InChIKey
IULZZVYIPNAKIE-XMSQKQJNSA-N
Compound name
(2R,3R)-3-decylsulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.23123 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.23851 203.5
[M+Na]+ 448.22045 208.4
[M-H]- 424.22395 201.3
[M+NH4]+ 443.26505 211.4
[M+K]+ 464.19439 201.4
[M+H-H2O]+ 408.22849 192.2
[M+HCOO]- 470.22943 211.1
[M+CH3COO]- 484.24508 225.2
[M+Na-2H]- 446.20590 198.8
[M]+ 425.23068 207.0
[M]- 425.23178 207.0
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.