CID 211168

Brn 0592906

Structural Information

Molecular Formula
C25H22N4O4
SMILES
C1CN(CCN(C1)C(=O)C(=O)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C25H22N4O4/c30-22(18-14-26-20-8-3-1-6-16(18)20)24(32)28-10-5-11-29(13-12-28)25(33)23(31)19-15-27-21-9-4-2-7-17(19)21/h1-4,6-9,14-15,26-27H,5,10-13H2
InChIKey
QKRHDBODGCETSI-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)-2-[4-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,4-diazepan-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

442.1641 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.171376 203.8
[M+Na]+ 465.153318 208.8
[M-H]- 441.156824 210.2
[M+NH4]+ 460.197923 210.4
[M+K]+ 481.127258 206.3
[M+H-H2O]+ 425.161360 193.8
[M+HCOO]- 487.162301 214.7
[M+CH3COO]- 501.177951 210.2
[M+Na-2H]- 463.138766 200.5
[M]+ 442.16355142 199.3
[M]- 442.16464858 199.3
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