CID 5277709

Schembl6697771

Structural Information

Molecular Formula
C29H28ClN3O3
SMILES
CC1=CC=CC=C1N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H28ClN3O3/c1-20-4-2-3-5-26(20)33-19-25(29(35)31-17-21-6-9-23(30)10-7-21)28(34)24-16-22(8-11-27(24)33)18-32-12-14-36-15-13-32/h2-11,16,19H,12-15,17-18H2,1H3,(H,31,35)
InChIKey
UPOYIOHSLOPVNR-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-(2-methylphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

501.18192 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.18920 225.4
[M+Na]+ 524.17114 231.1
[M-H]- 500.17464 235.4
[M+NH4]+ 519.21574 228.4
[M+K]+ 540.14508 223.9
[M+H-H2O]+ 484.17918 211.3
[M+HCOO]- 546.18012 234.5
[M+CH3COO]- 560.19577 231.3
[M+Na-2H]- 522.15659 225.0
[M]+ 501.18137 226.1
[M]- 501.18247 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.