CID 455398

Chembl7555

Structural Information

Molecular Formula
C23H29N5O
SMILES
CCC(CC)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C23H29N5O/c1-3-18(4-2)25-20-10-7-11-24-22(20)27-12-14-28(15-13-27)23(29)21-16-17-8-5-6-9-19(17)26-21/h5-11,16,18,25-26H,3-4,12-15H2,1-2H3
InChIKey
FMXOYGQCFZVVSZ-UHFFFAOYSA-N
Compound name
1H-indol-2-yl-[4-[3-(pentan-3-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.2372 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.24448 196.4
[M+Na]+ 414.22642 200.4
[M-H]- 390.22992 199.7
[M+NH4]+ 409.27102 203.3
[M+K]+ 430.20036 193.1
[M+H-H2O]+ 374.23446 184.3
[M+HCOO]- 436.23540 209.1
[M+CH3COO]- 450.25105 202.8
[M+Na-2H]- 412.21187 196.3
[M]+ 391.23665 192.8
[M]- 391.23775 192.8
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

No patent data available for this compound.