CID 15956445

Chembl208414

Structural Information

Molecular Formula
C17H20BrNO3
SMILES
CCC1([C@@H]([C@]12C3=C(C=CC(=C3)Br)NC2=O)C(=O)OCC)CC
InChI
InChI=1S/C17H20BrNO3/c1-4-16(5-2)13(14(20)22-6-3)17(16)11-9-10(18)7-8-12(11)19-15(17)21/h7-9,13H,4-6H2,1-3H3,(H,19,21)/t13-,17-/m0/s1
InChIKey
MKOYVPXCLXKIAP-GUYCJALGSA-N
Compound name
ethyl (1'S,3R)-5-bromo-2',2'-diethyl-2-oxospiro[1H-indole-3,3'-cyclopropane]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.06265 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06993 179.6
[M+Na]+ 388.05187 193.9
[M-H]- 364.05537 187.2
[M+NH4]+ 383.09647 196.9
[M+K]+ 404.02581 181.2
[M+H-H2O]+ 348.05991 181.2
[M+HCOO]- 410.06085 194.9
[M+CH3COO]- 424.07650 211.2
[M+Na-2H]- 386.03732 183.0
[M]+ 365.06210 203.1
[M]- 365.06320 203.1
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.