CID 24988201

1034688-30-6

Structural Information

Molecular Formula
C22H21ClN4O4
SMILES
CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=C4C=CN(C4=CC=C3)CCCC(=O)O)Cl
InChI
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
InChIKey
NFIGDBFIDKDNIG-UHFFFAOYSA-N
Compound name
4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

110
Patents

440.12512 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13240 202.3
[M+Na]+ 463.11434 217.3
[M+NH4]+ 458.15894 207.1
[M+K]+ 479.08828 214.9
[M-H]- 439.11784 206.0
[M+Na-2H]- 461.09979 207.9
[M]+ 440.12457 205.7
[M]- 440.12567 205.7
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