CID 134815838

Ferrous; (e)-1-[4-[6-[4-[[4-(7-amino-4-quinolyl)piperazin-1-yl]methyl]triazol-1-yl]hexoxy]phenyl]-3-cyclopenta-1,4-dien-1-yl-prop-2-en-1-one; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C36H41N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCCCCCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C36H41N7O2/c37-30-12-15-33-34(25-30)38-18-17-35(33)42-22-20-41(21-23-42)26-31-27-43(40-39-31)19-5-1-2-6-24-45-32-13-10-29(11-14-32)36(44)16-9-28-7-3-4-8-28/h3,7-18,25,27H,1-2,4-6,19-24,26,37H2/b16-9+
InChIKey
BKRUSADJMAXMIR-CXUHLZMHSA-N
Compound name
(E)-1-[4-[6-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]hexoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.33215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33943 244.0
[M+Na]+ 626.32137 245.9
[M-H]- 602.32487 251.5
[M+NH4]+ 621.36597 240.6
[M+K]+ 642.29531 235.6
[M+H-H2O]+ 586.32941 227.7
[M+HCOO]- 648.33035 254.3
[M+CH3COO]- 662.34600 246.1
[M+Na-2H]- 624.30682 237.9
[M]+ 603.33160 243.2
[M]- 603.33270 243.2
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.