CID 16727554

Chembl228193

Structural Information

Molecular Formula
C26H26N4O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=CC=N6
InChI
InChI=1S/C26H26N4O/c31-25(30-28-16-20-5-3-4-8-27-20)24-12-22(21-6-1-2-7-23(21)29-24)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,12,16-19H,9-11,13-15H2,(H,30,31)/b28-16+
InChIKey
BBIYKJBIJKNDQE-LQKURTRISA-N
Compound name
4-(1-adamantyl)-N-[(E)-pyridin-2-ylmethylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.21066 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21794 183.4
[M+Na]+ 433.19988 183.1
[M-H]- 409.20338 182.7
[M+NH4]+ 428.24448 197.4
[M+K]+ 449.17382 177.0
[M+H-H2O]+ 393.20792 168.5
[M+HCOO]- 455.20886 188.5
[M+CH3COO]- 469.22451 187.9
[M+Na-2H]- 431.18533 194.5
[M]+ 410.21011 181.7
[M]- 410.21121 181.7
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

No patent data available for this compound.