CID 3009764

Chembl439732

Structural Information

Molecular Formula
C22H33F2N3O3S
SMILES
CCCCCCCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C22H33F2N3O3S/c1-3-4-5-6-7-8-9-10-13-31(29,30)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
CFFLNHOSQKZMAN-XMSQKQJNSA-N
Compound name
(2R,3R)-3-decylsulfonyl-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

457.22107 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22835 210.5
[M+Na]+ 480.21029 215.6
[M-H]- 456.21379 208.6
[M+NH4]+ 475.25489 216.8
[M+K]+ 496.18423 209.2
[M+H-H2O]+ 440.21833 199.7
[M+HCOO]- 502.21927 217.3
[M+CH3COO]- 516.23492 228.3
[M+Na-2H]- 478.19574 207.5
[M]+ 457.22052 214.7
[M]- 457.22162 214.7
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.