CID 16086891

913534-05-1

Structural Information

Molecular Formula
C22H28ClN3O3
SMILES
C1CCC(CC1)NC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)Cl)CCN4CCOCC4
InChI
InChI=1S/C22H28ClN3O3/c23-16-6-7-18-20(14-16)26(9-8-25-10-12-29-13-11-25)15-19(21(18)27)22(28)24-17-4-2-1-3-5-17/h6-7,14-15,17H,1-5,8-13H2,(H,24,28)
InChIKey
MFKWLGOHFQBVAA-UHFFFAOYSA-N
Compound name
7-chloro-N-cyclohexyl-1-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

417.18192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18920 200.8
[M+Na]+ 440.17114 203.9
[M-H]- 416.17464 206.9
[M+NH4]+ 435.21574 207.5
[M+K]+ 456.14508 198.6
[M+H-H2O]+ 400.17918 189.1
[M+HCOO]- 462.18012 207.3
[M+CH3COO]- 476.19577 207.0
[M+Na-2H]- 438.15659 200.6
[M]+ 417.18137 197.0
[M]- 417.18247 197.0
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

patents stripe