CID 134815834

Ferrous; (e)-1-[4-[5-[4-[[4-(7-amino-4-quinolyl)piperazin-1-yl]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
C35H39N7O2
SMILES
C1CN(CCN1CC2=CN(N=N2)CCCCCOC3=CC=C(C=C3)C(=O)/C=C/C4=CCC=C4)C5=C6C=CC(=CC6=NC=C5)N
InChI
InChI=1S/C35H39N7O2/c36-29-11-14-32-33(24-29)37-17-16-34(32)41-21-19-40(20-22-41)25-30-26-42(39-38-30)18-4-1-5-23-44-31-12-9-28(10-13-31)35(43)15-8-27-6-2-3-7-27/h2,6-17,24,26H,1,3-5,18-23,25,36H2/b15-8+
InChIKey
OXAVRKMUPAKKSK-OVCLIPMQSA-N
Compound name
(E)-1-[4-[5-[4-[[4-(7-aminoquinolin-4-yl)piperazin-1-yl]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

589.3165 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.32378 240.4
[M+Na]+ 612.30572 242.8
[M-H]- 588.30922 248.1
[M+NH4]+ 607.35032 237.6
[M+K]+ 628.27966 232.7
[M+H-H2O]+ 572.31376 224.3
[M+HCOO]- 634.31470 251.1
[M+CH3COO]- 648.33035 243.0
[M+Na-2H]- 610.29117 234.7
[M]+ 589.31595 239.4
[M]- 589.31705 239.4
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.