CID 5280224

Schembl1763326

Structural Information

Molecular Formula
C27H24N4O4
SMILES
COC1=CC=C(C=C1)C2=C3C(=NC=C2)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H24N4O4/c1-35-20-9-7-18(8-10-20)21-11-12-28-24-22(17-29-23(21)24)25(32)27(34)31-15-13-30(14-16-31)26(33)19-5-3-2-4-6-19/h2-12,17,29H,13-16H2,1H3
InChIKey
PCANIBSFMVPZQA-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-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

0
References

40
Patents

468.17975 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18703 211.3
[M+Na]+ 491.16897 215.6
[M-H]- 467.17247 218.0
[M+NH4]+ 486.21357 214.1
[M+K]+ 507.14291 208.8
[M+H-H2O]+ 451.17701 198.1
[M+HCOO]- 513.17795 222.2
[M+CH3COO]- 527.19360 216.9
[M+Na-2H]- 489.15442 209.1
[M]+ 468.17920 209.0
[M]- 468.18030 209.0
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.