CID 6481406

1h-indole-3-carboxylic acid, 5-[2-[(2r)-4-benzoyl-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-, ethyl ester

Structural Information

Molecular Formula
C25H25N3O5
SMILES
CCOC(=O)C1=CNC2=C1C=C(C=C2)C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O5/c1-3-33-25(32)20-14-26-21-10-9-18(13-19(20)21)22(29)24(31)28-12-11-27(15-16(28)2)23(30)17-7-5-4-6-8-17/h4-10,13-14,16,26H,3,11-12,15H2,1-2H3/t16-/m1/s1
InChIKey
OQBPQZMHWCYPRV-MRXNPFEDSA-N
Compound name
ethyl 5-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1794 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.18668 206.0
[M+Na]+ 470.16862 210.2
[M-H]- 446.17212 211.1
[M+NH4]+ 465.21322 211.8
[M+K]+ 486.14256 205.4
[M+H-H2O]+ 430.17666 195.2
[M+HCOO]- 492.17760 217.5
[M+CH3COO]- 506.19325 228.8
[M+Na-2H]- 468.15407 201.9
[M]+ 447.17885 205.7
[M]- 447.17995 205.7
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.