CID 147289591

Inaxaplin

Structural Information

Molecular Formula
C21H18F3N3O3
SMILES
C1[C@H]([C@@H](C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H18F3N3O3/c22-11-3-1-10(2-4-11)18-13(14-7-12(23)8-15(24)19(14)27-18)5-6-17(29)26-20-16(28)9-25-21(20)30/h1-4,7-8,16,20,27-28H,5-6,9H2,(H,25,30)(H,26,29)/t16-,20+/m1/s1
InChIKey
CTXLPYZCBOVVQK-UZLBHIALSA-N
Compound name
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

34
Patents

417.13004 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13732 197.3
[M+Na]+ 440.11926 205.1
[M+NH4]+ 435.16386 200.0
[M+K]+ 456.09320 203.5
[M-H]- 416.12276 195.5
[M+Na-2H]- 438.10471 198.5
[M]+ 417.12949 197.2
[M]- 417.13059 197.2
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

patents stripe