CID 506326

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

Structural Information

Molecular Formula
C27H29N3O5
SMILES
CC(C)(C)C1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O5/c1-27(2,3)21-16-29(24(32)17-9-6-5-7-10-17)13-14-30(21)25(33)23(31)20-15-28-22-18(20)11-8-12-19(22)26(34)35-4/h5-12,15,21,28H,13-14,16H2,1-4H3
InChIKey
OLJKYSKUVFGPBT-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoyl-2-tert-butylpiperazin-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

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21800 214.1
[M+Na]+ 498.19994 217.7
[M-H]- 474.20344 219.2
[M+NH4]+ 493.24454 218.9
[M+K]+ 514.17388 213.4
[M+H-H2O]+ 458.20798 204.0
[M+HCOO]- 520.20892 223.3
[M+CH3COO]- 534.22457 234.3
[M+Na-2H]- 496.18539 210.4
[M]+ 475.21017 213.9
[M]- 475.21127 213.9
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.