CID 3009779

8-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyloctanoic acid

Structural Information

Molecular Formula
C20H27F2N3O3S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCC(=O)O
InChI
InChI=1S/C20H27F2N3O3S/c1-15(29-10-6-4-2-3-5-7-19(26)27)20(28,12-25-14-23-13-24-25)17-9-8-16(21)11-18(17)22/h8-9,11,13-15,28H,2-7,10,12H2,1H3,(H,26,27)/t15-,20-/m1/s1
InChIKey
KWXBGEREBVMICS-FOIQADDNSA-N
Compound name
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.17413 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18141 199.8
[M+Na]+ 450.16335 204.5
[M-H]- 426.16685 196.8
[M+NH4]+ 445.20795 206.5
[M+K]+ 466.13729 198.4
[M+H-H2O]+ 410.17139 189.3
[M+HCOO]- 472.17233 206.3
[M+CH3COO]- 486.18798 221.1
[M+Na-2H]- 448.14880 195.4
[M]+ 427.17358 202.4
[M]- 427.17468 202.4
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.