CID 134815830

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

Structural Information

Molecular Formula
C33H35N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C33H35N7O2/c34-27-9-12-30-31(22-27)35-15-14-32(30)39-19-17-38(18-20-39)23-28-24-40(37-36-28)16-3-21-42-29-10-7-26(8-11-29)33(41)13-6-25-4-1-2-5-25/h1,4-15,22,24H,2-3,16-21,23,34H2/b13-6+
InChIKey
IZYGOAFEGSAASZ-AWNIVKPZSA-N
Compound name
(E)-1-[4-[3-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]propoxy]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

561.2852 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.29248 233.1
[M+Na]+ 584.27442 236.6
[M-H]- 560.27792 241.2
[M+NH4]+ 579.31902 231.5
[M+K]+ 600.24836 226.7
[M+H-H2O]+ 544.28246 217.4
[M+HCOO]- 606.28340 244.5
[M+CH3COO]- 620.29905 236.6
[M+Na-2H]- 582.25987 228.4
[M]+ 561.28465 231.6
[M]- 561.28575 231.6
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.