CID 44623946

N6022

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CC1=C(C=CC(=C1)C(=O)N)N2C(=CC=C2C3=CC=C(C=C3)N4C=CN=C4)CCC(=O)O
InChI
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
InChIKey
YVPGZQLRPAGKLA-UHFFFAOYSA-N
Compound name
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

198
Patents

414.1692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17648 200.3
[M+Na]+ 437.15842 213.7
[M+NH4]+ 432.20302 205.0
[M+K]+ 453.13236 211.4
[M-H]- 413.16192 205.3
[M+Na-2H]- 435.14387 208.7
[M]+ 414.16865 203.4
[M]- 414.16975 203.4
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