CID 507885

Analog of temsavir

Structural Information

Molecular Formula
C23H18FN5O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC=N5
InChI
InChI=1S/C23H18FN5O4/c24-17-7-6-15(21-26-13-33-27-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
InChIKey
PWHYZONBXFMWNX-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

447.13428 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14156 201.0
[M+Na]+ 470.12350 207.4
[M-H]- 446.12700 207.3
[M+NH4]+ 465.16810 204.3
[M+K]+ 486.09744 202.1
[M+H-H2O]+ 430.13154 188.6
[M+HCOO]- 492.13248 211.2
[M+CH3COO]- 506.14813 207.7
[M+Na-2H]- 468.10895 197.0
[M]+ 447.13373 199.0
[M]- 447.13483 199.0
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