CID 5742698

(z)-4-[3-(2-fluoro-benzyl)-phenyl]-1-(4-{(z)-4-[3-(2-fluoro-benzyl)-phenyl]-2-hydroxy-4-oxo-but-2-enoyl}-piperazin-1-yl)-2-hydroxy-but-2-ene-1,4-dione

Structural Information

Molecular Formula
C38H32F2N2O6
SMILES
C1N(CCN(C1)C(=O)C(=O)/C=C(\O)/C2=CC=CC(=C2)CC3=CC=CC=C3F)C(=O)C(=O)/C=C(\O)/C4=CC=CC(=C4)CC5=CC=CC=C5F
InChI
InChI=1S/C38H32F2N2O6/c39-31-13-3-1-9-27(31)19-25-7-5-11-29(21-25)33(43)23-35(45)37(47)41-15-17-42(18-16-41)38(48)36(46)24-34(44)30-12-6-8-26(22-30)20-28-10-2-4-14-32(28)40/h1-14,21-24,43-44H,15-20H2/b33-23-,34-24-
InChIKey
DPSZPCPLWRZVLD-DQWRGTGXSA-N
Compound name
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.22284 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.23012 252.0
[M+Na]+ 673.21206 250.3
[M-H]- 649.21556 257.1
[M+NH4]+ 668.25666 245.2
[M+K]+ 689.18600 243.5
[M+H-H2O]+ 633.22010 235.9
[M+HCOO]- 695.22104 255.3
[M+CH3COO]- 709.23669 264.9
[M+Na-2H]- 671.19751 241.4
[M]+ 650.22229 244.3
[M]- 650.22339 244.3
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.