CID 134815785

Ferrous; (e)-1-[4-[8-[4-[[4-[(7-chloro-4-quinolyl)amino]phenoxy]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
C40H40ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C40H40ClN5O3/c41-32-14-21-37-38(23-24-42-39(37)27-32)43-33-15-19-36(20-16-33)49-29-34-28-46(45-44-34)25-7-3-1-2-4-8-26-48-35-17-12-31(13-18-35)40(47)22-11-30-9-5-6-10-30/h5,9-24,27-28H,1-4,6-8,25-26,29H2,(H,42,43)/b22-11+
InChIKey
WZXSKPQOUVUHGF-SSDVNMTOSA-N
Compound name
(E)-1-[4-[8-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]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

673.282 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28928 262.3
[M+Na]+ 696.27122 265.4
[M-H]- 672.27472 272.5
[M+NH4]+ 691.31582 259.7
[M+K]+ 712.24516 255.1
[M+H-H2O]+ 656.27926 245.9
[M+HCOO]- 718.28020 273.8
[M+CH3COO]- 732.29585 265.0
[M+Na-2H]- 694.25667 257.3
[M]+ 673.28145 270.1
[M]- 673.28255 270.1
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.