CID 131664

Pagoclone

Structural Information

Molecular Formula
C23H22ClN3O2
SMILES
CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl
InChI
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
InChIKey
HIUPRQPBWVEQJJ-UHFFFAOYSA-N
Compound name
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

823
Patents

407.14005 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.14733 197.8
[M+Na]+ 430.12927 213.3
[M+NH4]+ 425.17387 205.0
[M+K]+ 446.10321 206.3
[M-H]- 406.13277 200.9
[M+Na-2H]- 428.11472 202.9
[M]+ 407.13950 201.2
[M]- 407.14060 201.2
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