CID 489638

[5-(2-aminophenyl)-1h-pyrrol-3-yl]-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone

Structural Information

Molecular Formula
C23H28N6O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CNC(=C3)C4=CC=CC=C4N
InChI
InChI=1S/C23H28N6O/c1-16(2)27-20-8-5-9-25-22(20)28-10-12-29(13-11-28)23(30)17-14-21(26-15-17)18-6-3-4-7-19(18)24/h3-9,14-16,26-27H,10-13,24H2,1-2H3
InChIKey
VSCJWUKSXWRNDH-UHFFFAOYSA-N
Compound name
[5-(2-aminophenyl)-1H-pyrrol-3-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

0
Patents

404.23245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23973 198.3
[M+Na]+ 427.22167 201.4
[M-H]- 403.22517 203.8
[M+NH4]+ 422.26627 203.0
[M+K]+ 443.19561 194.1
[M+H-H2O]+ 387.22971 185.8
[M+HCOO]- 449.23065 211.7
[M+CH3COO]- 463.24630 204.3
[M+Na-2H]- 425.20712 196.1
[M]+ 404.23190 191.0
[M]- 404.23300 191.0
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.