CID 6476836

Chembl36240

Structural Information

Molecular Formula
C23H32N2O
SMILES
CCCCCN(C/C=C/C#CC(C)(C)C)C1=CC=CC2=C1CCC(=O)N2
InChI
InChI=1S/C23H32N2O/c1-5-6-9-17-25(18-10-7-8-16-23(2,3)4)21-13-11-12-20-19(21)14-15-22(26)24-20/h7,10-13H,5-6,9,14-15,17-18H2,1-4H3,(H,24,26)/b10-7+
InChIKey
HVHDWERDWSQTBM-JXMROGBWSA-N
Compound name
5-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-pentylamino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.25146 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.25874 193.4
[M+Na]+ 375.24068 199.1
[M-H]- 351.24418 192.9
[M+NH4]+ 370.28528 204.3
[M+K]+ 391.21462 191.1
[M+H-H2O]+ 335.24872 179.4
[M+HCOO]- 397.24966 202.8
[M+CH3COO]- 411.26531 223.4
[M+Na-2H]- 373.22613 192.8
[M]+ 352.25091 187.0
[M]- 352.25201 187.0
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.