CID 2927628

Oprea1_213244

Structural Information

Molecular Formula
C22H23ClN2O3
SMILES
CCCCC(=O)NC(C1=CC=C(C=C1)OC)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C22H23ClN2O3/c1-3-4-7-19(26)25-20(14-8-10-15(28-2)11-9-14)17-13-18(23)16-6-5-12-24-21(16)22(17)27/h5-6,8-13,20,27H,3-4,7H2,1-2H3,(H,25,26)
InChIKey
PZIGIJXIFUBGOH-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

398.1397 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14698 194.6
[M+Na]+ 421.12892 201.5
[M-H]- 397.13242 199.1
[M+NH4]+ 416.17352 205.2
[M+K]+ 437.10286 195.1
[M+H-H2O]+ 381.13696 185.7
[M+HCOO]- 443.13790 208.3
[M+CH3COO]- 457.15355 223.5
[M+Na-2H]- 419.11437 196.1
[M]+ 398.13915 199.3
[M]- 398.14025 199.3
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