CID 16727556

Chembl228025

Structural Information

Molecular Formula
C25H31N3O
SMILES
CC(C)(C)/C=N/NC(=O)C1=NC2=CC=CC=C2C(=C1)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C25H31N3O/c1-24(2,3)15-26-28-23(29)22-11-20(19-6-4-5-7-21(19)27-22)25-12-16-8-17(13-25)10-18(9-16)14-25/h4-7,11,15-18H,8-10,12-14H2,1-3H3,(H,28,29)/b26-15+
InChIKey
RFOPDYJWEUELPH-CVKSISIWSA-N
Compound name
4-(1-adamantyl)-N-[(E)-2,2-dimethylpropylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.2467 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.25398 191.9
[M+Na]+ 412.23592 191.3
[M-H]- 388.23942 189.4
[M+NH4]+ 407.28052 209.0
[M+K]+ 428.20986 186.4
[M+H-H2O]+ 372.24396 180.5
[M+HCOO]- 434.24490 195.4
[M+CH3COO]- 448.26055 196.4
[M+Na-2H]- 410.22137 201.6
[M]+ 389.24615 191.4
[M]- 389.24725 191.4
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.