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

0
Patents

442.1641 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17138 203.8
[M+Na]+ 465.15332 208.8
[M-H]- 441.15682 210.2
[M+NH4]+ 460.19792 210.4
[M+K]+ 481.12726 206.3
[M+H-H2O]+ 425.16136 193.8
[M+HCOO]- 487.16230 214.7
[M+CH3COO]- 501.17795 210.2
[M+Na-2H]- 463.13877 200.5
[M]+ 442.16355 199.3
[M]- 442.16465 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