CID 513028

(2r,3r,4s,5r)-2-[5,6-dichloro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C20H17Cl2F3N2O4S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C20H17Cl2F3N2O4S/c21-11-5-13-14(6-12(11)22)27(18-17(30)16(29)15(7-28)31-18)19(26-13)32-8-9-2-1-3-10(4-9)20(23,24)25/h1-6,15-18,28-30H,7-8H2/t15-,16-,17-,18-/m1/s1
InChIKey
AQNKYTQMBPBVEP-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.0238 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.03108 208.9
[M+Na]+ 531.01302 220.9
[M-H]- 507.01652 211.8
[M+NH4]+ 526.05762 217.5
[M+K]+ 546.98696 213.6
[M+H-H2O]+ 491.02106 201.9
[M+HCOO]- 553.02200 206.7
[M+CH3COO]- 567.03765 216.6
[M+Na-2H]- 528.99847 203.5
[M]+ 508.02325 214.5
[M]- 508.02435 214.5
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.