CID 3009767

Chembl35105

Structural Information

Molecular Formula
C18H25F2N3O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCO
InChI
InChI=1S/C18H25F2N3O2S/c1-14(26-9-5-3-2-4-8-24)18(25,11-23-13-21-12-22-23)16-7-6-15(19)10-17(16)20/h6-7,10,12-14,24-25H,2-5,8-9,11H2,1H3/t14-,18-/m1/s1
InChIKey
LPCPEPISYBNYSK-RDTXWAMCSA-N
Compound name
6-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.16354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17082 189.3
[M+Na]+ 408.15276 195.3
[M-H]- 384.15626 186.5
[M+NH4]+ 403.19736 198.0
[M+K]+ 424.12670 188.9
[M+H-H2O]+ 368.16080 179.0
[M+HCOO]- 430.16174 197.0
[M+CH3COO]- 444.17739 213.2
[M+Na-2H]- 406.13821 186.4
[M]+ 385.16299 191.1
[M]- 385.16409 191.1
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.