CID 10173280

Palosuran

Structural Information

Molecular Formula
C25H30N4O2
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O
InChI
InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
InChIKey
WYJCYXOCHXWTHG-UHFFFAOYSA-N
Compound name
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

98
Patents

418.23688 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24416 202.2
[M+Na]+ 441.22610 204.9
[M-H]- 417.22960 207.1
[M+NH4]+ 436.27070 210.4
[M+K]+ 457.20004 198.4
[M+H-H2O]+ 401.23414 190.0
[M+HCOO]- 463.23508 216.8
[M+CH3COO]- 477.25073 208.3
[M+Na-2H]- 439.21155 205.9
[M]+ 418.23633 197.4
[M]- 418.23743 197.4
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