CID 53476877

Sar405838

Structural Information

Molecular Formula
C29H34Cl2FN3O3
SMILES
CC(C)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NC3CCC(CC3)O)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
InChI
InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16?,17?,22-,23-,25+,29+/m0/s1
InChIKey
IDKAKZRYYDCJDU-AEPXTFJPSA-N
Compound name
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

879
Patents

561.1961 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.20338 235.7
[M+Na]+ 584.18532 241.2
[M-H]- 560.18882 239.8
[M+NH4]+ 579.22992 243.7
[M+K]+ 600.15926 231.6
[M+H-H2O]+ 544.19336 227.8
[M+HCOO]- 606.19430 232.0
[M+CH3COO]- 620.20995 239.4
[M+Na-2H]- 582.17077 227.0
[M]+ 561.19555 231.0
[M]- 561.19665 231.0
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