CID 134815832

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

Structural Information

Molecular Formula
C34H37N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCCCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C34H37N7O2/c35-28-10-13-31-32(23-28)36-16-15-33(31)40-20-18-39(19-21-40)24-29-25-41(38-37-29)17-3-4-22-43-30-11-8-27(9-12-30)34(42)14-7-26-5-1-2-6-26/h1,5-16,23,25H,2-4,17-22,24,35H2/b14-7+
InChIKey
JHTLSQMWWFRMEY-VGOFMYFVSA-N
Compound name
(E)-1-[4-[4-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]butoxy]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

575.3009 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.30818 236.8
[M+Na]+ 598.29012 239.7
[M-H]- 574.29362 244.7
[M+NH4]+ 593.33472 234.6
[M+K]+ 614.26406 229.7
[M+H-H2O]+ 558.29816 220.8
[M+HCOO]- 620.29910 247.8
[M+CH3COO]- 634.31475 239.8
[M+Na-2H]- 596.27557 231.6
[M]+ 575.30035 235.5
[M]- 575.30145 235.5
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.