CID 506428

1h-indole-1-propanoic acid, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4,7-difluoro-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C28H29F2N3O5
SMILES
CC(C)(C)OC(=O)CCN1C=C(C2=C(C=CC(=C21)F)F)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H29F2N3O5/c1-28(2,3)38-22(34)11-12-33-17-19(23-20(29)9-10-21(30)24(23)33)25(35)27(37)32-15-13-31(14-16-32)26(36)18-7-5-4-6-8-18/h4-10,17H,11-16H2,1-3H3
InChIKey
ISZFBGLPTDODBL-UHFFFAOYSA-N
Compound name
tert-butyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-difluoroindol-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.21478 225.2
[M+Na]+ 548.19672 229.8
[M-H]- 524.20022 229.0
[M+NH4]+ 543.24132 228.8
[M+K]+ 564.17066 225.0
[M+H-H2O]+ 508.20476 212.8
[M+HCOO]- 570.20570 233.3
[M+CH3COO]- 584.22135 245.5
[M+Na-2H]- 546.18217 219.5
[M]+ 525.20695 225.5
[M]- 525.20805 225.5
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.