CID 506324

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

Structural Information

Molecular Formula
C27H29N3O5
SMILES
CC(C)CC1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O5/c1-17(2)14-19-16-29(25(32)18-8-5-4-6-9-18)12-13-30(19)26(33)24(31)22-15-28-23-20(22)10-7-11-21(23)27(34)35-3/h4-11,15,17,19,28H,12-14,16H2,1-3H3
InChIKey
QEFUFSTVSQOXLL-UHFFFAOYSA-N
Compound name
methyl 3-[2-[4-benzoyl-2-(2-methylpropyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.21072 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21800 213.5
[M+Na]+ 498.19994 216.4
[M-H]- 474.20344 218.3
[M+NH4]+ 493.24454 218.0
[M+K]+ 514.17388 211.9
[M+H-H2O]+ 458.20798 202.7
[M+HCOO]- 520.20892 223.3
[M+CH3COO]- 534.22457 235.4
[M+Na-2H]- 496.18539 207.4
[M]+ 475.21017 213.2
[M]- 475.21127 213.2
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.