CID 134816211

Ferrous; (e)-1-[4-[6-[4-[2-[(7-chloro-4-quinolyl)amino]ethoxymethyl]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
C34H36ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCN3C=C(N=N3)COCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C34H36ClN5O3/c35-28-12-15-31-32(17-18-36-33(31)23-28)37-19-22-42-25-29-24-40(39-38-29)20-5-1-2-6-21-43-30-13-10-27(11-14-30)34(41)16-9-26-7-3-4-8-26/h3,7-18,23-24H,1-2,4-6,19-22,25H2,(H,36,37)/b16-9+
InChIKey
AJUOTFVNIHXWDC-CXUHLZMHSA-N
Compound name
(E)-1-[4-[6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethoxymethyl]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

597.2507 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.25798 244.7
[M+Na]+ 620.23992 249.0
[M-H]- 596.24342 252.4
[M+NH4]+ 615.28452 245.9
[M+K]+ 636.21386 239.5
[M+H-H2O]+ 580.24796 229.9
[M+HCOO]- 642.24890 257.7
[M+CH3COO]- 656.26455 249.0
[M+Na-2H]- 618.22537 241.3
[M]+ 597.25015 253.3
[M]- 597.25125 253.3
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.