CID 142550469

Pac1r antagonist 1

Structural Information

Molecular Formula
C17H17ClN6O2
SMILES
C1C(CN(C1=O)C2=NNC3=C2C=CC=C3Cl)C(=O)NCCC4=CN=CN4
InChI
InChI=1S/C17H17ClN6O2/c18-13-3-1-2-12-15(13)22-23-16(12)24-8-10(6-14(24)25)17(26)20-5-4-11-7-19-9-21-11/h1-3,7,9-10H,4-6,8H2,(H,19,21)(H,20,26)(H,22,23)
InChIKey
MCXQHNLGSHUYBL-UHFFFAOYSA-N
Compound name
1-(7-chloro-1H-indazol-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

372.11014 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11742 182.2
[M+Na]+ 395.09936 193.0
[M+NH4]+ 390.14396 187.0
[M+K]+ 411.07330 193.5
[M-H]- 371.10286 183.3
[M+Na-2H]- 393.08481 186.7
[M]+ 372.10959 183.8
[M]- 372.11069 183.8
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