CID 6476837

Chembl287110

Structural Information

Molecular Formula
C25H28N2O
SMILES
CC(C)(C)C#C/C=C/CN(CC1=CC=CC=C1)C2=CC=CC3=C2CCC(=O)N3
InChI
InChI=1S/C25H28N2O/c1-25(2,3)17-8-5-9-18-27(19-20-11-6-4-7-12-20)23-14-10-13-22-21(23)15-16-24(28)26-22/h4-7,9-14H,15-16,18-19H2,1-3H3,(H,26,28)/b9-5+
InChIKey
FVAXDXPISQRVFR-WEVVVXLNSA-N
Compound name
5-[benzyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.22015 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.22743 200.8
[M+Na]+ 395.20937 207.1
[M-H]- 371.21287 202.5
[M+NH4]+ 390.25397 210.1
[M+K]+ 411.18331 196.9
[M+H-H2O]+ 355.21741 185.3
[M+HCOO]- 417.21835 210.5
[M+CH3COO]- 431.23400 225.0
[M+Na-2H]- 393.19482 200.9
[M]+ 372.21960 192.3
[M]- 372.22070 192.3
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

No patent data available for this compound.