CID 3009766

Chembl35121

Structural Information

Molecular Formula
C17H23F2N3O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCO
InChI
InChI=1S/C17H23F2N3O2S/c1-13(25-8-4-2-3-7-23)17(24,10-22-12-20-11-21-22)15-6-5-14(18)9-16(15)19/h5-6,9,11-13,23-24H,2-4,7-8,10H2,1H3/t13-,17-/m1/s1
InChIKey
GPYDEWLNSHBSPT-CXAGYDPISA-N
Compound name
5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.14792 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15520 185.1
[M+Na]+ 394.13714 191.5
[M-H]- 370.14064 182.5
[M+NH4]+ 389.18174 194.4
[M+K]+ 410.11108 185.4
[M+H-H2O]+ 354.14518 175.0
[M+HCOO]- 416.14612 193.2
[M+CH3COO]- 430.16177 210.3
[M+Na-2H]- 392.12259 182.7
[M]+ 371.14737 186.5
[M]- 371.14847 186.5
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.