CID 3009768

Chembl37556

Structural Information

Molecular Formula
C19H27F2N3O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCO
InChI
InChI=1S/C19H27F2N3O2S/c1-15(27-10-6-4-2-3-5-9-25)19(26,12-24-14-22-13-23-24)17-8-7-16(20)11-18(17)21/h7-8,11,13-15,25-26H,2-6,9-10,12H2,1H3/t15-,19-/m1/s1
InChIKey
FRFMUGIUDUJTRX-DNVCBOLYSA-N
Compound name
7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.1792 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18648 193.5
[M+Na]+ 422.16842 199.0
[M-H]- 398.17192 190.5
[M+NH4]+ 417.21302 201.6
[M+K]+ 438.14236 192.4
[M+H-H2O]+ 382.17646 183.0
[M+HCOO]- 444.17740 200.9
[M+CH3COO]- 458.19305 216.1
[M+Na-2H]- 420.15387 190.2
[M]+ 399.17865 195.6
[M]- 399.17975 195.6
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.