CID 462978

1-[[5-[[(4-methyl-1-piperazinyl)carbonyl]amino]indol-2-yl]carbonyl]-4-[n-ethyl-n-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine

Structural Information

Molecular Formula
C31H44N8O2
SMILES
CCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NC(=O)N4CCN(CC4)C)C5=C(C=CC=N5)NC(C)(C)C
InChI
InChI=1S/C31H44N8O2/c1-6-39(28-26(8-7-13-32-28)35-31(2,3)4)24-11-14-37(15-12-24)29(40)27-21-22-20-23(9-10-25(22)34-27)33-30(41)38-18-16-36(5)17-19-38/h7-10,13,20-21,24,34-35H,6,11-12,14-19H2,1-5H3,(H,33,41)
InChIKey
RYVGFQYOLRHQKG-UHFFFAOYSA-N
Compound name
N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.3587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.36598 234.9
[M+Na]+ 583.34792 234.0
[M-H]- 559.35142 240.6
[M+NH4]+ 578.39252 233.2
[M+K]+ 599.32186 228.0
[M+H-H2O]+ 543.35596 221.4
[M+HCOO]- 605.35690 241.8
[M+CH3COO]- 619.37255 261.2
[M+Na-2H]- 581.33337 232.5
[M]+ 560.35815 228.6
[M]- 560.35925 228.6
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

No patent data available for this compound.