CID 506340

1h-indole-7-carboxylic acid, 3-[2-[(2r)-4-benzoyl-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-4-fluoro-, methyl ester

Structural Information

Molecular Formula
C24H22FN3O5
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C(=O)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H22FN3O5/c1-14-13-27(22(30)15-6-4-3-5-7-15)10-11-28(14)23(31)21(29)17-12-26-20-16(24(32)33-2)8-9-18(25)19(17)20/h3-9,12,14,26H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKey
BOIXUWUMDVBANM-CQSZACIVSA-N
Compound name
methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.15436 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16164 205.0
[M+Na]+ 474.14358 210.6
[M-H]- 450.14708 209.3
[M+NH4]+ 469.18818 210.9
[M+K]+ 490.11752 205.5
[M+H-H2O]+ 434.15162 193.7
[M+HCOO]- 496.15256 215.7
[M+CH3COO]- 510.16821 229.8
[M+Na-2H]- 472.12903 200.0
[M]+ 451.15381 203.8
[M]- 451.15491 203.8
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.