CID 11568878

Chembl203172

Structural Information

Molecular Formula
C29H29N5O
SMILES
CN1CCN(CC1)C(=O)C2=CC3=NC4=CC=CC=C4C(=C3C=C2)NCCC5=CNC6=CC=CC=C65
InChI
InChI=1S/C29H29N5O/c1-33-14-16-34(17-15-33)29(35)20-10-11-24-27(18-20)32-26-9-5-3-7-23(26)28(24)30-13-12-21-19-31-25-8-4-2-6-22(21)25/h2-11,18-19,31H,12-17H2,1H3,(H,30,32)
InChIKey
HQNJABMDZQFZJM-UHFFFAOYSA-N
Compound name
[9-[2-(1H-indol-3-yl)ethylamino]acridin-3-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

463.2372 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.24448 212.9
[M+Na]+ 486.22642 219.2
[M-H]- 462.22992 218.1
[M+NH4]+ 481.27102 218.5
[M+K]+ 502.20036 208.9
[M+H-H2O]+ 446.23446 199.2
[M+HCOO]- 508.23540 224.5
[M+CH3COO]- 522.25105 218.5
[M+Na-2H]- 484.21187 215.5
[M]+ 463.23665 210.9
[M]- 463.23775 210.9
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