CID 3012579

2,2,2-trifluoro-1-[2,5,6-trichloro-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]indol-3-yl]ethanone

Structural Information

Molecular Formula
C15H11Cl3F3NO5
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C(=O)C(F)(F)F)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C15H11Cl3F3NO5/c16-5-1-4-7(2-6(5)17)22(13(18)9(4)12(26)15(19,20)21)14-11(25)10(24)8(3-23)27-14/h1-2,8,10-11,14,23-25H,3H2/t8-,10-,11-,14-/m1/s1
InChIKey
STPOFQBEBXSRKU-IDTAVKCVSA-N
Compound name
2,2,2-trifluoro-1-[2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

446.96548 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.97276 188.1
[M+Na]+ 469.95470 200.5
[M-H]- 445.95820 188.1
[M+NH4]+ 464.99930 199.9
[M+K]+ 485.92864 194.2
[M+H-H2O]+ 429.96274 183.3
[M+HCOO]- 491.96368 186.0
[M+CH3COO]- 505.97933 219.5
[M+Na-2H]- 467.94015 183.7
[M]+ 446.96493 191.3
[M]- 446.96603 191.3
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.