CID 507854

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-(1-methyltetrazol-5-yl)-1h-indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C24H22FN7O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NN=NN4C)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H22FN7O3/c1-14-13-31(23(34)15-6-4-3-5-7-15)10-11-32(14)24(35)21(33)17-12-26-20-16(8-9-18(25)19(17)20)22-27-28-29-30(22)2/h3-9,12,14,26H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey
XLNWMCFGGRYQMT-CQSZACIVSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(1-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.17682 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18410 211.9
[M+Na]+ 498.16604 219.4
[M-H]- 474.16954 215.9
[M+NH4]+ 493.21064 213.3
[M+K]+ 514.13998 211.6
[M+H-H2O]+ 458.17408 198.6
[M+HCOO]- 520.17502 219.7
[M+CH3COO]- 534.19067 217.3
[M+Na-2H]- 496.15149 205.7
[M]+ 475.17627 210.2
[M]- 475.17737 210.2
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.