CID 453387

136817-55-5

Structural Information

Molecular Formula
C21H26N6O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)N
InChI
InChI=1S/C21H26N6O/c1-14(2)24-18-4-3-7-23-20(18)26-8-10-27(11-9-26)21(28)19-13-15-12-16(22)5-6-17(15)25-19/h3-7,12-14,24-25H,8-11,22H2,1-2H3
InChIKey
IYNANDLXMWZGBU-UHFFFAOYSA-N
Compound name
(5-amino-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

378.2168 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22408 191.4
[M+Na]+ 401.20602 196.4
[M-H]- 377.20952 195.1
[M+NH4]+ 396.25062 198.6
[M+K]+ 417.17996 189.4
[M+H-H2O]+ 361.21406 179.9
[M+HCOO]- 423.21500 205.3
[M+CH3COO]- 437.23065 198.3
[M+Na-2H]- 399.19147 191.6
[M]+ 378.21625 186.2
[M]- 378.21735 186.2
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

No patent data available for this compound.