CID 455403

Chembl7532

Structural Information

Molecular Formula
C23H26N4O2
SMILES
CC(C)(C)C(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C23H26N4O2/c1-23(2,3)20(28)17-8-6-10-24-21(17)26-11-13-27(14-12-26)22(29)19-15-16-7-4-5-9-18(16)25-19/h4-10,15,25H,11-14H2,1-3H3
InChIKey
PVGYPMPWQDSXBZ-UHFFFAOYSA-N
Compound name
1-[2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-2,2-dimethylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.20557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21285 197.5
[M+Na]+ 413.19479 202.9
[M-H]- 389.19829 201.2
[M+NH4]+ 408.23939 204.7
[M+K]+ 429.16873 196.2
[M+H-H2O]+ 373.20283 186.3
[M+HCOO]- 435.20377 207.8
[M+CH3COO]- 449.21942 204.4
[M+Na-2H]- 411.18024 197.4
[M]+ 390.20502 194.5
[M]- 390.20612 194.5
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.