CID 134816414

Ferrous; (e)-1-[4-[5-[4-[[4-[(7-chloro-4-quinolyl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-yl-prop-2-en-1-one; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C37H34ClN5O3
SMILES
C1C=CC(=C1)/C=C/C(=O)C2=CC=C(C=C2)OCCCCCN3C=C(N=N3)COC4=CC=C(C=C4)NC5=C6C=CC(=CC6=NC=C5)Cl
InChI
InChI=1S/C37H34ClN5O3/c38-29-11-18-34-35(20-21-39-36(34)24-29)40-30-12-16-33(17-13-30)46-26-31-25-43(42-41-31)22-4-1-5-23-45-32-14-9-28(10-15-32)37(44)19-8-27-6-2-3-7-27/h2,6-21,24-25H,1,3-5,22-23,26H2,(H,39,40)/b19-8+
InChIKey
YUBSEXUZFBKYBA-UFWORHAWSA-N
Compound name
(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]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

631.23505 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.24233 250.9
[M+Na]+ 654.22427 255.6
[M-H]- 630.22777 261.8
[M+NH4]+ 649.26887 250.2
[M+K]+ 670.19821 245.7
[M+H-H2O]+ 614.23231 235.2
[M+HCOO]- 676.23325 263.6
[M+CH3COO]- 690.24890 255.0
[M+Na-2H]- 652.20972 247.4
[M]+ 631.23450 258.0
[M]- 631.23560 258.0
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.