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

literature stripe

Patent stripe

patents stripe