CID 5278409

Schembl6792728

Structural Information

Molecular Formula
C29H32ClN3O3
SMILES
CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN(C)C)CC3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H32ClN3O3/c1-32(2)12-4-5-23-16-22(15-20-10-13-36-14-11-20)17-25-27(23)33(3)19-26(28(25)34)29(35)31-18-21-6-8-24(30)9-7-21/h6-9,16-17,19-20H,10-15,18H2,1-3H3,(H,31,35)
InChIKey
XZQYPQNRUZEBDT-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-1-methyl-6-(oxan-4-ylmethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

505.21323 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.22051 228.1
[M+Na]+ 528.20245 235.9
[M-H]- 504.20595 233.8
[M+NH4]+ 523.24705 232.4
[M+K]+ 544.17639 226.4
[M+H-H2O]+ 488.21049 210.9
[M+HCOO]- 550.21143 234.3
[M+CH3COO]- 564.22708 250.9
[M+Na-2H]- 526.18790 224.2
[M]+ 505.21268 224.7
[M]- 505.21378 224.7
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.