CID 24877503

Mi-219

Structural Information

Molecular Formula
C27H32Cl2FN3O4
SMILES
CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)C3=CC(=CC=C3)Cl)C4=CC(=C(C=C4NC2=O)Cl)F
InChI
InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
InChIKey
UNXQGBMZYKHQCO-NVHWNKAKSA-N
Compound name
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

122
Patents

551.1754 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.18268 224.8
[M+Na]+ 574.16462 232.1
[M+NH4]+ 569.20922 229.0
[M+K]+ 590.13856 229.2
[M-H]- 550.16812 223.5
[M+Na-2H]- 572.15007 225.2
[M]+ 551.17485 225.6
[M]- 551.17595 225.6
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