CID 6481116

Schembl7964836

Structural Information

Molecular Formula
C26H25F4N3O3S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)/C=C/C=C/C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C26H25F4N3O3S/c1-17(26(34,14-33-16-31-15-32-33)22-9-8-20(28)11-24(22)30)37-21-12-35-25(36-13-21)5-3-2-4-18-6-7-19(27)10-23(18)29/h2-11,15-17,21,25,34H,12-14H2,1H3/b4-2+,5-3+/t17-,21?,25?,26-/m1/s1
InChIKey
AWGDDNWXTCNKFI-LTWXUGGQSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

535.1553 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.16258 226.9
[M+Na]+ 558.14452 233.2
[M-H]- 534.14802 230.0
[M+NH4]+ 553.18912 226.9
[M+K]+ 574.11846 226.0
[M+H-H2O]+ 518.15256 213.1
[M+HCOO]- 580.15350 228.8
[M+CH3COO]- 594.16915 240.9
[M+Na-2H]- 556.12997 220.0
[M]+ 535.15475 224.1
[M]- 535.15585 224.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.