CID 5742702

(z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-n-[6-[[(z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoyl]amino]hexyl]-2-hydroxy-4-oxo-but-2-enamide

Structural Information

Molecular Formula
C40H38F2N2O6
SMILES
C1=CC=C(C(=C1)CC2=CC(=CC=C2)/C(=C/C(=O)C(=O)NCCCCCCNC(=O)C(=O)/C=C(\O)/C3=CC=CC(=C3)CC4=CC=CC=C4F)/O)F
InChI
InChI=1S/C40H38F2N2O6/c41-33-17-5-3-13-29(33)21-27-11-9-15-31(23-27)35(45)25-37(47)39(49)43-19-7-1-2-8-20-44-40(50)38(48)26-36(46)32-16-10-12-28(24-32)22-30-14-4-6-18-34(30)42/h3-6,9-18,23-26,45-46H,1-2,7-8,19-22H2,(H,43,49)(H,44,50)/b35-25-,36-26-
InChIKey
QSIZCLPYZNFPNL-SDURLSCFSA-N
Compound name
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[6-[[(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]hexyl]-4-hydroxy-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.2698 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.27708 265.5
[M+Na]+ 703.25902 262.3
[M-H]- 679.26252 269.8
[M+NH4]+ 698.30362 260.2
[M+K]+ 719.23296 256.0
[M+H-H2O]+ 663.26706 250.5
[M+HCOO]- 725.26800 275.9
[M+CH3COO]- 739.28365 276.7
[M+Na-2H]- 701.24447 255.5
[M]+ 680.26925 262.5
[M]- 680.27035 262.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.