CID 5742701

(z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-n-[5-[[(z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoyl]amino]pentyl]-2-hydroxy-4-oxo-but-2-enamide

Structural Information

Molecular Formula
C39H36F2N2O6
SMILES
C1=CC=C(C(=C1)CC2=CC(=CC=C2)/C(=C/C(=O)C(=O)NCCCCCNC(=O)C(=O)/C=C(\O)/C3=CC=CC(=C3)CC4=CC=CC=C4F)/O)F
InChI
InChI=1S/C39H36F2N2O6/c40-32-16-4-2-12-28(32)20-26-10-8-14-30(22-26)34(44)24-36(46)38(48)42-18-6-1-7-19-43-39(49)37(47)25-35(45)31-15-9-11-27(23-31)21-29-13-3-5-17-33(29)41/h2-5,8-17,22-25,44-45H,1,6-7,18-21H2,(H,42,48)(H,43,49)/b34-24-,35-25-
InChIKey
HQQSIDRCLRKCIW-XMQRHNBDSA-N
Compound name
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[5-[[(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]pentyl]-4-hydroxy-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.25415 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.26143 261.5
[M+Na]+ 689.24337 258.7
[M-H]- 665.24687 266.0
[M+NH4]+ 684.28797 256.8
[M+K]+ 705.21731 252.6
[M+H-H2O]+ 649.25141 246.7
[M+HCOO]- 711.25235 272.3
[M+CH3COO]- 725.26800 274.0
[M+Na-2H]- 687.22882 252.0
[M]+ 666.25360 258.2
[M]- 666.25470 258.2
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.