CID 507825

Chembl4573432

Structural Information

Molecular Formula
C26H23N3O5
SMILES
COC1=C2C(=CNC2=C(C=C1)C3=CC=CO3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H23N3O5/c1-33-21-10-9-18(20-8-5-15-34-20)23-22(21)19(16-27-23)24(30)26(32)29-13-11-28(12-14-29)25(31)17-6-3-2-4-7-17/h2-10,15-16,27H,11-14H2,1H3
InChIKey
SEYFLTKCDPXVFU-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

457.16376 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17104 206.3
[M+Na]+ 480.15298 211.0
[M-H]- 456.15648 215.9
[M+NH4]+ 475.19758 211.8
[M+K]+ 496.12692 207.1
[M+H-H2O]+ 440.16102 195.8
[M+HCOO]- 502.16196 219.4
[M+CH3COO]- 516.17761 213.6
[M+Na-2H]- 478.13843 201.8
[M]+ 457.16321 206.5
[M]- 457.16431 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe