CID 16729443

Schembl12151870

Structural Information

Molecular Formula
C25H28N4O2
SMILES
CC(C)(C)N=C(C1=CC=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C25H28N4O2/c1-25(2,3)27-23(18-9-5-4-6-10-18)28-13-15-29(16-14-28)24(31)22(30)20-17-26-21-12-8-7-11-19(20)21/h4-12,17,26H,13-16H2,1-3H3
InChIKey
IUELJKUBYCYXDW-UHFFFAOYSA-N
Compound name
1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

416.22122 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22850 202.6
[M+Na]+ 439.21044 205.8
[M-H]- 415.21394 208.4
[M+NH4]+ 434.25504 210.2
[M+K]+ 455.18438 200.0
[M+H-H2O]+ 399.21848 191.5
[M+HCOO]- 461.21942 215.4
[M+CH3COO]- 475.23507 226.5
[M+Na-2H]- 437.19589 202.6
[M]+ 416.22067 199.2
[M]- 416.22177 199.2
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