CID 506269

1-[(2r)-4-(3-aminobenzoyl)-2-methyl-piperazin-1-yl]-2-(4,7-difluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H20F2N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)F)C(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C22H20F2N4O3/c1-12-11-27(21(30)13-3-2-4-14(25)9-13)7-8-28(12)22(31)20(29)15-10-26-19-17(24)6-5-16(23)18(15)19/h2-6,9-10,12,26H,7-8,11,25H2,1H3/t12-/m1/s1
InChIKey
PYNGVDRKRBREQC-GFCCVEGCSA-N
Compound name
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4,7-difluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.15036 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15764 200.5
[M+Na]+ 449.13958 207.8
[M-H]- 425.14308 203.6
[M+NH4]+ 444.18418 207.6
[M+K]+ 465.11352 200.7
[M+H-H2O]+ 409.14762 188.6
[M+HCOO]- 471.14856 211.9
[M+CH3COO]- 485.16421 228.7
[M+Na-2H]- 447.12503 195.7
[M]+ 426.14981 195.3
[M]- 426.15091 195.3
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.