CID 134816673

Ferrous; (e)-1-[4-[4-[4-[2-[(7-chloro-4-quinolyl)amino]ethoxymethyl]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
C32H32ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCN3C=C(N=N3)COCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C32H32ClN5O3/c33-26-10-13-29-30(15-16-34-31(29)21-26)35-17-20-40-23-27-22-38(37-36-27)18-3-4-19-41-28-11-8-25(9-12-28)32(39)14-7-24-5-1-2-6-24/h1,5-16,21-22H,2-4,17-20,23H2,(H,34,35)/b14-7+
InChIKey
VPOYFOUMUVIJRO-VGOFMYFVSA-N
Compound name
(E)-1-[4-[4-[4-[2-[(7-chloroquinolin-4-yl)amino]ethoxymethyl]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

569.21936 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.22664 236.7
[M+Na]+ 592.20858 242.1
[M-H]- 568.21208 244.9
[M+NH4]+ 587.25318 239.1
[M+K]+ 608.18252 232.9
[M+H-H2O]+ 552.21662 222.4
[M+HCOO]- 614.21756 250.4
[M+CH3COO]- 628.23321 242.0
[M+Na-2H]- 590.19403 234.4
[M]+ 569.21881 244.9
[M]- 569.21991 244.9
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.