CID 455380

Chembl266324

Structural Information

Molecular Formula
C24H31N5O2
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C(=C(C(=C4C)OC)C)C
InChI
InChI=1S/C24H31N5O2/c1-6-25-19-8-7-9-26-23(19)28-10-12-29(13-11-28)24(30)20-14-18-17(4)22(31-5)16(3)15(2)21(18)27-20/h7-9,14,25,27H,6,10-13H2,1-5H3
InChIKey
GMPQRYMPVHJKME-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-4,6,7-trimethyl-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

421.24777 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.25505 208.4
[M+Na]+ 444.23699 215.7
[M-H]- 420.24049 213.0
[M+NH4]+ 439.28159 215.2
[M+K]+ 460.21093 208.3
[M+H-H2O]+ 404.24503 196.8
[M+HCOO]- 466.24597 221.7
[M+CH3COO]- 480.26162 215.5
[M+Na-2H]- 442.22244 205.6
[M]+ 421.24722 208.7
[M]- 421.24832 208.7
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

patents stripe