CID 134816037

Ferrous; (e)-1-[4-[6-[4-[3-[(7-chloro-4-quinolyl)amino]propoxymethyl]triazol-1-yl]hexoxy]phenyl]-3-cyclopenta-1,4-dien-1-yl-prop-2-en-1-one; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C35H38ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCN3C=C(N=N3)COCCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C35H38ClN5O3/c36-29-13-16-32-33(18-20-38-34(32)24-29)37-19-7-22-43-26-30-25-41(40-39-30)21-5-1-2-6-23-44-31-14-11-28(12-15-31)35(42)17-10-27-8-3-4-9-27/h3,8-18,20,24-25H,1-2,4-7,19,21-23,26H2,(H,37,38)/b17-10+
InChIKey
JGYMRXIXIVDXDS-LICLKQGHSA-N
Compound name
(E)-1-[4-[6-[4-[3-[(7-chloroquinolin-4-yl)amino]propoxymethyl]triazol-1-yl]hexoxy]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

611.2663 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.27358 248.6
[M+Na]+ 634.25552 252.4
[M-H]- 610.25902 256.1
[M+NH4]+ 629.30012 249.2
[M+K]+ 650.22946 242.8
[M+H-H2O]+ 594.26356 233.6
[M+HCOO]- 656.26450 261.2
[M+CH3COO]- 670.28015 252.5
[M+Na-2H]- 632.24097 244.8
[M]+ 611.26575 257.5
[M]- 611.26685 257.5
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.