CID 134816454

Ferrous; (e)-1-[4-[8-[4-[3-[(7-chloro-4-quinolyl)amino]propoxymethyl]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
C37H42ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCCCCN3C=C(N=N3)COCCCNC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C37H42ClN5O3/c38-31-15-18-34-35(20-22-40-36(34)26-31)39-21-9-24-45-28-32-27-43(42-41-32)23-7-3-1-2-4-8-25-46-33-16-13-30(14-17-33)37(44)19-12-29-10-5-6-11-29/h5,10-20,22,26-27H,1-4,6-9,21,23-25,28H2,(H,39,40)/b19-12+
InChIKey
JSIKVIBGECIKDJ-XDHOZWIPSA-N
Compound name
(E)-1-[4-[8-[4-[3-[(7-chloroquinolin-4-yl)amino]propoxymethyl]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

639.2976 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.30488 256.4
[M+Na]+ 662.28682 259.2
[M-H]- 638.29032 263.5
[M+NH4]+ 657.33142 255.8
[M+K]+ 678.26076 249.3
[M+H-H2O]+ 622.29486 241.0
[M+HCOO]- 684.29580 268.3
[M+CH3COO]- 698.31145 259.4
[M+Na-2H]- 660.27227 251.6
[M]+ 639.29705 265.8
[M]- 639.29815 265.8
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.