CID 506477

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(4-methylpiperazine-1-carbonyl)indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C27H28FN5O4
SMILES
CN1CCN(CC1)C(=O)N2C=C(C3=C2C=CC=C3F)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H28FN5O4/c1-29-10-12-32(13-11-29)27(37)33-18-20(23-21(28)8-5-9-22(23)33)24(34)26(36)31-16-14-30(15-17-31)25(35)19-6-3-2-4-7-19/h2-9,18H,10-17H2,1H3
InChIKey
YFSZNMLQCCKJIR-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-1-(4-methylpiperazine-1-carbonyl)indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.21252 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.21980 220.3
[M+Na]+ 528.20174 223.2
[M-H]- 504.20524 224.9
[M+NH4]+ 523.24634 220.9
[M+K]+ 544.17568 216.8
[M+H-H2O]+ 488.20978 205.7
[M+HCOO]- 550.21072 225.3
[M+CH3COO]- 564.22637 223.9
[M+Na-2H]- 526.18719 213.2
[M]+ 505.21197 214.4
[M]- 505.21307 214.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.