CID 5272619

Chembl475300

Structural Information

Molecular Formula
C15H14Cl3NO4
SMILES
CC(=O)C1=C(N(C2=CC(=C(C=C21)Cl)Cl)[C@H]3C[C@@H]([C@H](O3)CO)O)Cl
InChI
InChI=1S/C15H14Cl3NO4/c1-6(21)14-7-2-8(16)9(17)3-10(7)19(15(14)18)13-4-11(22)12(5-20)23-13/h2-3,11-13,20,22H,4-5H2,1H3/t11-,12+,13+/m0/s1
InChIKey
PTFUJTPAMNZPDV-YNEHKIRRSA-N
Compound name
1-[2,5,6-trichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]indol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

376.99884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.00612 182.3
[M+Na]+ 399.98806 194.2
[M-H]- 375.99156 186.4
[M+NH4]+ 395.03266 197.2
[M+K]+ 415.96200 188.2
[M+H-H2O]+ 359.99610 178.7
[M+HCOO]- 421.99704 185.6
[M+CH3COO]- 436.01269 210.6
[M+Na-2H]- 397.97351 178.3
[M]+ 376.99829 188.5
[M]- 376.99939 188.5
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