CID 134815783

Ferrous; (e)-1-[4-[6-[4-[[4-[(7-chloro-4-quinolyl)amino]phenoxy]methyl]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
C38H36ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C38H36ClN5O3/c39-30-12-19-35-36(21-22-40-37(35)25-30)41-31-13-17-34(18-14-31)47-27-32-26-44(43-42-32)23-5-1-2-6-24-46-33-15-10-29(11-16-33)38(45)20-9-28-7-3-4-8-28/h3,7-22,25-26H,1-2,4-6,23-24,27H2,(H,40,41)/b20-9+
InChIKey
OAYKIXICIWGAJO-AWQFTUOYSA-N
Compound name
(E)-1-[4-[6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]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

645.2507 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25798 254.7
[M+Na]+ 668.23992 258.9
[M-H]- 644.24342 265.4
[M+NH4]+ 663.28452 253.4
[M+K]+ 684.21386 248.8
[M+H-H2O]+ 628.24796 238.8
[M+HCOO]- 690.24890 267.0
[M+CH3COO]- 704.26455 258.3
[M+Na-2H]- 666.22537 250.7
[M]+ 645.25015 262.1
[M]- 645.25125 262.1
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.