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

literature stripe

Patent stripe

patents stripe