CID 134816589

Ferrous; (e)-1-[4-[4-[4-[3-[(7-chloro-4-quinolyl)amino]propoxymethyl]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
C33H34ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCN3C=C(N=N3)COCCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C33H34ClN5O3/c34-27-11-14-30-31(16-18-36-32(30)22-27)35-17-5-20-41-24-28-23-39(38-37-28)19-3-4-21-42-29-12-9-26(10-13-29)33(40)15-8-25-6-1-2-7-25/h1,6-16,18,22-23H,2-5,17,19-21,24H2,(H,35,36)/b15-8+
InChIKey
FIFXSTYSEBSYND-OVCLIPMQSA-N
Compound name
(E)-1-[4-[4-[4-[3-[(7-chloroquinolin-4-yl)amino]propoxymethyl]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

583.23505 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.24233 240.7
[M+Na]+ 606.22427 245.6
[M-H]- 582.22777 248.7
[M+NH4]+ 601.26887 242.5
[M+K]+ 622.19821 236.2
[M+H-H2O]+ 566.23231 226.1
[M+HCOO]- 628.23325 254.1
[M+CH3COO]- 642.24890 245.5
[M+Na-2H]- 604.20972 237.9
[M]+ 583.23450 249.1
[M]- 583.23560 249.1
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.