CID 506327

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

Structural Information

Molecular Formula
C28H31N3O5
SMILES
CCCCCC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=C4C(=O)OC
InChI
InChI=1S/C28H31N3O5/c1-3-4-6-12-20-18-30(15-16-31(20)26(33)19-10-7-5-8-11-19)27(34)25(32)23-17-29-24-21(23)13-9-14-22(24)28(35)36-2/h5,7-11,13-14,17,20,29H,3-4,6,12,15-16,18H2,1-2H3
InChIKey
WPXMOGVXMGPVEU-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoyl-3-pentylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.22638 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.23366 219.0
[M+Na]+ 512.21560 221.7
[M-H]- 488.21910 223.4
[M+NH4]+ 507.26020 223.0
[M+K]+ 528.18954 216.4
[M+H-H2O]+ 472.22364 207.6
[M+HCOO]- 534.22458 229.4
[M+CH3COO]- 548.24023 237.3
[M+Na-2H]- 510.20105 213.3
[M]+ 489.22583 219.5
[M]- 489.22693 219.5
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.