CID 25195091

Gsk172981

Structural Information

Molecular Formula
C26H22FN3O
SMILES
C1CC1[C@@H](C2=CC=CC=C2)NC(=O)C3=C(C(=NC4=CC=CC=C43)C5=CC(=CC=C5)F)N
InChI
InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
InChIKey
ZKGNLARKIMWKFE-XMMPIXPASA-N
Compound name
3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

411.17468 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18196 201.9
[M+Na]+ 434.16390 217.6
[M+NH4]+ 429.20850 209.9
[M+K]+ 450.13784 209.8
[M-H]- 410.16740 216.2
[M+Na-2H]- 432.14935 214.0
[M]+ 411.17413 209.3
[M]- 411.17523 209.3
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