CID 508021

1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(2-methylcyclohexyl)-

Structural Information

Molecular Formula
C29H31FN4O4
SMILES
CC1CCCCC1NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H31FN4O4/c1-18-7-5-6-10-23(18)32-27(36)20-11-12-22(30)24-21(17-31-25(20)24)26(35)29(38)34-15-13-33(14-16-34)28(37)19-8-3-2-4-9-19/h2-4,8-9,11-12,17-18,23,31H,5-7,10,13-16H2,1H3,(H,32,36)
InChIKey
OXOIHGLTKKKIGD-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2-methylcyclohexyl)-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2329 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24018 222.3
[M+Na]+ 541.22212 222.9
[M-H]- 517.22562 227.8
[M+NH4]+ 536.26672 224.1
[M+K]+ 557.19606 216.6
[M+H-H2O]+ 501.23016 209.3
[M+HCOO]- 563.23110 229.0
[M+CH3COO]- 577.24675 225.6
[M+Na-2H]- 539.20757 215.1
[M]+ 518.23235 214.0
[M]- 518.23345 214.0
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.