CID 134816412

Ferrous; (e)-1-[4-[4-[4-[[4-[(7-chloro-4-quinolyl)amino]phenoxy]methyl]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
C36H32ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C36H32ClN5O3/c37-28-10-17-33-34(19-20-38-35(33)23-28)39-29-11-15-32(16-12-29)45-25-30-24-42(41-40-30)21-3-4-22-44-31-13-8-27(9-14-31)36(43)18-7-26-5-1-2-6-26/h1,5-20,23-24H,2-4,21-22,25H2,(H,38,39)/b18-7+
InChIKey
OOJYMXANHMLMPY-CNHKJKLMSA-N
Compound name
(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]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

617.21936 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.22664 247.1
[M+Na]+ 640.20858 252.3
[M-H]- 616.21208 258.2
[M+NH4]+ 635.25318 246.9
[M+K]+ 656.18252 242.5
[M+H-H2O]+ 600.21662 231.6
[M+HCOO]- 662.21756 260.1
[M+CH3COO]- 676.23321 251.6
[M+Na-2H]- 638.19403 244.0
[M]+ 617.21881 254.0
[M]- 617.21991 254.0
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.