CID 506271

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

Structural Information

Molecular Formula
C22H21FN4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC=C3)F)C(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C22H21FN4O3/c1-13-12-26(21(29)14-4-2-5-15(24)10-14)8-9-27(13)22(30)20(28)16-11-25-18-7-3-6-17(23)19(16)18/h2-7,10-11,13,25H,8-9,12,24H2,1H3/t13-/m1/s1
InChIKey
AIYWDWNFLPBSGR-CYBMUJFWSA-N
Compound name
1-[(2R)-4-(3-aminobenzoyl)-2-methylpiperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.15976 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16704 196.9
[M+Na]+ 431.14898 203.1
[M-H]- 407.15248 200.9
[M+NH4]+ 426.19358 204.4
[M+K]+ 447.12292 196.5
[M+H-H2O]+ 391.15702 185.7
[M+HCOO]- 453.15796 209.3
[M+CH3COO]- 467.17361 204.0
[M+Na-2H]- 429.13443 193.4
[M]+ 408.15921 192.2
[M]- 408.16031 192.2
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.