CID 134816261

Ferrous; (e)-1-[4-[8-[4-[2-[(7-chloro-4-quinolyl)amino]ethoxymethyl]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
C36H40ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCCCN3C=C(N=N3)COCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C36H40ClN5O3/c37-30-14-17-33-34(19-20-38-35(33)25-30)39-21-24-44-27-31-26-42(41-40-31)22-7-3-1-2-4-8-23-45-32-15-12-29(13-16-32)36(43)18-11-28-9-5-6-10-28/h5,9-20,25-26H,1-4,6-8,21-24,27H2,(H,38,39)/b18-11+
InChIKey
DUPFNOBOFZOFRY-WOJGMQOQSA-N
Compound name
(E)-1-[4-[8-[4-[2-[(7-chloroquinolin-4-yl)amino]ethoxymethyl]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

625.282 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28928 252.5
[M+Na]+ 648.27122 255.8
[M-H]- 624.27472 259.8
[M+NH4]+ 643.31582 252.5
[M+K]+ 664.24516 246.0
[M+H-H2O]+ 608.27926 237.3
[M+HCOO]- 670.28020 264.8
[M+CH3COO]- 684.29585 256.0
[M+Na-2H]- 646.25667 248.2
[M]+ 625.28145 261.7
[M]- 625.28255 261.7
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.