CID 2928707

Mls000713531

Structural Information

Molecular Formula
C22H23ClN2O4
SMILES
CCCC(=O)NC(C1=CC(=C(C=C1)OC)OC)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C22H23ClN2O4/c1-4-6-19(26)25-20(13-8-9-17(28-2)18(11-13)29-3)15-12-16(23)14-7-5-10-24-21(14)22(15)27/h5,7-12,20,27H,4,6H2,1-3H3,(H,25,26)
InChIKey
XJWSHMLACZWDDN-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

414.13464 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14192 197.4
[M+Na]+ 437.12386 204.9
[M-H]- 413.12736 202.4
[M+NH4]+ 432.16846 207.6
[M+K]+ 453.09780 199.5
[M+H-H2O]+ 397.13190 188.6
[M+HCOO]- 459.13284 211.3
[M+CH3COO]- 473.14849 227.0
[M+Na-2H]- 435.10931 198.3
[M]+ 414.13409 204.0
[M]- 414.13519 204.0
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.