CID 506322

Methyl 3-[2-(4-benzoyl-3-isopropyl-piperazin-1-yl)-2-oxo-acetyl]-1h-indole-7-carboxylate

Structural Information

Molecular Formula
C26H27N3O5
SMILES
CC(C)C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=C4C(=O)OC
InChI
InChI=1S/C26H27N3O5/c1-16(2)21-15-28(12-13-29(21)24(31)17-8-5-4-6-9-17)25(32)23(30)20-14-27-22-18(20)10-7-11-19(22)26(33)34-3/h4-11,14,16,21,27H,12-13,15H2,1-3H3
InChIKey
HPLLJZGMBQPWMA-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoyl-3-propan-2-ylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.19507 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20235 209.1
[M+Na]+ 484.18429 212.5
[M-H]- 460.18779 214.1
[M+NH4]+ 479.22889 214.2
[M+K]+ 500.15823 208.2
[M+H-H2O]+ 444.19233 198.5
[M+HCOO]- 506.19327 219.3
[M+CH3COO]- 520.20892 232.6
[M+Na-2H]- 482.16974 203.6
[M]+ 461.19452 208.6
[M]- 461.19562 208.6
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.