CID 3009762

Chembl288182

Structural Information

Molecular Formula
C20H29F2N3O3S
SMILES
CCCCCCCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C20H29F2N3O3S/c1-3-4-5-6-7-8-11-29(27,28)16(2)20(26,13-25-15-23-14-24-25)18-10-9-17(21)12-19(18)22/h9-10,12,14-16,26H,3-8,11,13H2,1-2H3/t16-,20-/m1/s1
InChIKey
JDARUMFHLMYJOE-OXQOHEQNSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-octylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.18976 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.19704 202.1
[M+Na]+ 452.17898 208.1
[M-H]- 428.18248 200.7
[M+NH4]+ 447.22358 209.6
[M+K]+ 468.15292 202.2
[M+H-H2O]+ 412.18702 191.7
[M+HCOO]- 474.18796 209.6
[M+CH3COO]- 488.20361 222.5
[M+Na-2H]- 450.16443 200.0
[M]+ 429.18921 205.7
[M]- 429.19031 205.7
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.