CID 506295

1h-indole-7-carboxylic acid, 3-[2-[4-benzoyl-2-(ethoxycarbonyl)-1-piperazinyl]-1,2-dioxoethyl]-, methyl ester

Structural Information

Molecular Formula
C26H25N3O7
SMILES
CCOC(=O)C1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H25N3O7/c1-3-36-26(34)20-15-28(23(31)16-8-5-4-6-9-16)12-13-29(20)24(32)22(30)19-14-27-21-17(19)10-7-11-18(21)25(33)35-2/h4-11,14,20,27H,3,12-13,15H2,1-2H3
InChIKey
KNJVQNSLDWKDNL-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoyl-2-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.16925 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.17653 212.2
[M+Na]+ 514.15847 215.2
[M-H]- 490.16197 217.3
[M+NH4]+ 509.20307 215.8
[M+K]+ 530.13241 212.2
[M+H-H2O]+ 474.16651 201.5
[M+HCOO]- 536.16745 222.9
[M+CH3COO]- 550.18310 235.8
[M+Na-2H]- 512.14392 207.3
[M]+ 491.16870 213.7
[M]- 491.16980 213.7
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.