CID 507812

Schembl6443074

Structural Information

Molecular Formula
C26H21FN4O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CC=CC=N5
InChI
InChI=1S/C26H21FN4O3/c27-20-10-9-18(21-8-4-5-11-28-21)23-22(20)19(16-29-23)24(32)26(34)31-14-12-30(13-15-31)25(33)17-6-2-1-3-7-17/h1-11,16,29H,12-15H2
InChIKey
OMEOPPOEGNXXHP-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

456.15976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16704 208.0
[M+Na]+ 479.14898 213.2
[M-H]- 455.15248 213.5
[M+NH4]+ 474.19358 211.4
[M+K]+ 495.12292 205.2
[M+H-H2O]+ 439.15702 194.1
[M+HCOO]- 501.15796 218.1
[M+CH3COO]- 515.17361 213.7
[M+Na-2H]- 477.13443 205.5
[M]+ 456.15921 203.3
[M]- 456.16031 203.3
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