CID 134815897

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

Structural Information

Molecular Formula
C34H28ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C34H28ClN5O3/c35-26-8-15-31-32(17-18-36-33(31)21-26)37-27-9-13-30(14-10-27)43-23-28-22-40(39-38-28)19-20-42-29-11-6-25(7-12-29)34(41)16-5-24-3-1-2-4-24/h1,3-18,21-22H,2,19-20,23H2,(H,36,37)/b16-5+
InChIKey
VZUMYJVPHSNGSD-FZSIALSZSA-N
Compound name
(E)-1-[4-[2-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]ethoxy]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

589.18805 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.19533 239.3
[M+Na]+ 612.17727 245.6
[M-H]- 588.18077 250.9
[M+NH4]+ 607.22187 240.4
[M+K]+ 628.15121 236.0
[M+H-H2O]+ 572.18531 224.3
[M+HCOO]- 634.18625 253.1
[M+CH3COO]- 648.20190 244.7
[M+Na-2H]- 610.16272 237.2
[M]+ 589.18750 245.8
[M]- 589.18860 245.8
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.