CID 134815895

Ferrous; (e)-1-[4-[8-[4-[[4-(7-amino-4-quinolyl)piperazin-1-yl]methyl]triazol-1-yl]octoxy]phenyl]-3-cyclopenta-1,4-dien-1-yl-prop-2-en-1-one; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C38H45N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCCCCCCCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C38H45N7O2/c39-32-14-17-35-36(27-32)40-20-19-37(35)44-24-22-43(23-25-44)28-33-29-45(42-41-33)21-7-3-1-2-4-8-26-47-34-15-12-31(13-16-34)38(46)18-11-30-9-5-6-10-30/h5,9-20,27,29H,1-4,6-8,21-26,28,39H2/b18-11+
InChIKey
HZBKNJWFFAIFBH-WOJGMQOQSA-N
Compound name
(E)-1-[4-[8-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]octoxy]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

631.36346 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.37074 251.1
[M+Na]+ 654.35268 252.0
[M-H]- 630.35618 258.2
[M+NH4]+ 649.39728 246.6
[M+K]+ 670.32662 241.5
[M+H-H2O]+ 614.36072 234.4
[M+HCOO]- 676.36166 260.7
[M+CH3COO]- 690.37731 252.4
[M+Na-2H]- 652.33813 244.1
[M]+ 631.36291 250.8
[M]- 631.36401 250.8
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.