CID 506430

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

Structural Information

Molecular Formula
C24H21F2N3O5
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CN(C4=C(C=CC(=C34)F)F)CCC(=O)O
InChI
InChI=1S/C24H21F2N3O5/c25-17-6-7-18(26)21-20(17)16(14-29(21)9-8-19(30)31)22(32)24(34)28-12-10-27(11-13-28)23(33)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,30,31)
InChIKey
DYCOXMYDLNUEMO-UHFFFAOYSA-N
Compound name
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-difluoroindol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.14493 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.15221 207.7
[M+Na]+ 492.13415 213.2
[M-H]- 468.13765 210.5
[M+NH4]+ 487.17875 212.6
[M+K]+ 508.10809 207.6
[M+H-H2O]+ 452.14219 195.3
[M+HCOO]- 514.14313 217.3
[M+CH3COO]- 528.15878 233.0
[M+Na-2H]- 490.11960 202.1
[M]+ 469.14438 205.6
[M]- 469.14548 205.6
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.