CID 134816360

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

Structural Information

Molecular Formula
C35H30ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C35H30ClN5O3/c36-27-9-16-32-33(18-19-37-34(32)22-27)38-28-10-14-31(15-11-28)44-24-29-23-41(40-39-29)20-3-21-43-30-12-7-26(8-13-30)35(42)17-6-25-4-1-2-5-25/h1,4-19,22-23H,2-3,20-21,24H2,(H,37,38)/b17-6+
InChIKey
NDOOAYRPQCYJGU-UBKPWBPPSA-N
Compound name
(E)-1-[4-[3-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]propoxy]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

603.20374 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.21102 243.2
[M+Na]+ 626.19296 248.9
[M-H]- 602.19646 254.6
[M+NH4]+ 621.23756 243.7
[M+K]+ 642.16690 239.3
[M+H-H2O]+ 586.20100 227.9
[M+HCOO]- 648.20194 256.6
[M+CH3COO]- 662.21759 248.2
[M+Na-2H]- 624.17841 240.6
[M]+ 603.20319 249.9
[M]- 603.20429 249.9
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.