CID 506321

Schembl7653000

Structural Information

Molecular Formula
C26H27N3O5
SMILES
CCCC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=C4C(=O)OC
InChI
InChI=1S/C26H27N3O5/c1-3-8-18-16-28(13-14-29(18)24(31)17-9-5-4-6-10-17)25(32)23(30)21-15-27-22-19(21)11-7-12-20(22)26(33)34-2/h4-7,9-12,15,18,27H,3,8,13-14,16H2,1-2H3
InChIKey
IBFOPOZNUOODBD-UHFFFAOYSA-N
Compound name
methyl 3-[2-(4-benzoyl-3-propylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

461.19507 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20235 210.4
[M+Na]+ 484.18429 214.1
[M-H]- 460.18779 215.2
[M+NH4]+ 479.22889 215.6
[M+K]+ 500.15823 209.1
[M+H-H2O]+ 444.19233 199.4
[M+HCOO]- 506.19327 221.5
[M+CH3COO]- 520.20892 231.6
[M+Na-2H]- 482.16974 205.7
[M]+ 461.19452 210.3
[M]- 461.19562 210.3
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

patents stripe