CID 5280225

Schembl2633311

Structural Information

Molecular Formula
C28H26N4O4
SMILES
C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=CC=C(C=C4)OC)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H26N4O4/c1-18-17-31(27(34)20-6-4-3-5-7-20)14-15-32(18)28(35)26(33)23-16-30-24-22(12-13-29-25(23)24)19-8-10-21(36-2)11-9-19/h3-13,16,18,30H,14-15,17H2,1-2H3/t18-/m0/s1
InChIKey
IOPJXAZBGZTRBA-SFHVURJKSA-N
Compound name
1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

482.1954 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20268 216.4
[M+Na]+ 505.18462 221.2
[M-H]- 481.18812 223.4
[M+NH4]+ 500.22922 218.9
[M+K]+ 521.15856 214.3
[M+H-H2O]+ 465.19266 203.3
[M+HCOO]- 527.19360 227.0
[M+CH3COO]- 541.20925 221.9
[M+Na-2H]- 503.17007 213.0
[M]+ 482.19485 214.9
[M]- 482.19595 214.9
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.