CID 478688

Chembl441604

Structural Information

Molecular Formula
C25H23N3O2
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N
InChI
InChI=1S/C25H23N3O2/c1-25(2,3)18-5-7-19(8-6-18)28-15-21(24(26)30)23(29)20-9-4-17(14-22(20)28)16-10-12-27-13-11-16/h4-15H,1-3H3,(H2,26,30)
InChIKey
REXPVVGELJLBHH-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

397.17902 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18630 200.8
[M+Na]+ 420.16824 209.1
[M-H]- 396.17174 208.7
[M+NH4]+ 415.21284 209.3
[M+K]+ 436.14218 202.1
[M+H-H2O]+ 380.17628 189.4
[M+HCOO]- 442.17722 217.8
[M+CH3COO]- 456.19287 209.6
[M+Na-2H]- 418.15369 204.1
[M]+ 397.17847 200.9
[M]- 397.17957 200.9
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