CID 134816701

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

Structural Information

Molecular Formula
C32H33N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C32H33N7O2/c33-26-8-11-29-30(21-26)34-14-13-31(29)38-17-15-37(16-18-38)22-27-23-39(36-35-27)19-20-41-28-9-6-25(7-10-28)32(40)12-5-24-3-1-2-4-24/h1,3-14,21,23H,2,15-20,22,33H2/b12-5+
InChIKey
OEQYNAPGTDUTBF-LFYBBSHMSA-N
Compound name
(E)-1-[4-[2-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]ethoxy]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

547.2696 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.27688 229.5
[M+Na]+ 570.25882 233.4
[M-H]- 546.26232 237.8
[M+NH4]+ 565.30342 228.4
[M+K]+ 586.23276 223.7
[M+H-H2O]+ 530.26686 213.9
[M+HCOO]- 592.26780 241.2
[M+CH3COO]- 606.28345 233.3
[M+Na-2H]- 568.24427 225.1
[M]+ 547.26905 227.7
[M]- 547.27015 227.7
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.