CID 5273008

5'-deoxy tcrb

Structural Information

Molecular Formula
C13H13Cl3N2O3
SMILES
CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)O)O
InChI
InChI=1S/C13H13Cl3N2O3/c1-2-9-10(19)11(20)12(21-9)18-8-4-6(15)5(14)3-7(8)17-13(18)16/h3-4,9-12,19-20H,2H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
KBLHHVRWYUTZRB-DDHJBXDOSA-N
Compound name
(2R,3S,4R,5R)-2-ethyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

349.99918 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00646 176.3
[M+Na]+ 372.98840 189.0
[M-H]- 348.99190 179.0
[M+NH4]+ 368.03300 191.1
[M+K]+ 388.96234 183.0
[M+H-H2O]+ 332.99644 171.3
[M+HCOO]- 394.99738 179.2
[M+CH3COO]- 409.01303 186.8
[M+Na-2H]- 370.97385 173.6
[M]+ 349.99863 181.6
[M]- 349.99973 181.6
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

patents stripe