CID 44430519

C3a receptor agonist

Structural Information

Molecular Formula
C27H35N3O2
SMILES
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4
InChI
InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)
InChIKey
RMFOYNMWESQGBZ-UHFFFAOYSA-N
Compound name
2-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

433.27292 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.28020 207.1
[M+Na]+ 456.26214 203.6
[M-H]- 432.26564 213.0
[M+NH4]+ 451.30674 210.8
[M+K]+ 472.23608 198.0
[M+H-H2O]+ 416.27018 193.5
[M+HCOO]- 478.27112 216.8
[M+CH3COO]- 492.28677 230.0
[M+Na-2H]- 454.24759 203.9
[M]+ 433.27237 196.5
[M]- 433.27347 196.5
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