CID 5742700

(z)-4-[3-(2-fluoro-benzyl)-phenyl]-2-hydroxy-4-oxo-but-2-enoic acid (3-{(z)-4-[3-(2-fluoro-benzyl)-phenyl]-2-hydroxy-4-oxo-but-2-enoylamino}-propyl)-amide

Structural Information

Molecular Formula
C37H32F2N2O6
SMILES
C1=CC=C(C(=C1)CC2=CC(=CC=C2)/C(=C/C(=O)C(=O)NCCCNC(=O)C(=O)/C=C(\O)/C3=CC=CC(=C3)CC4=CC=CC=C4F)/O)F
InChI
InChI=1S/C37H32F2N2O6/c38-30-14-3-1-10-26(30)18-24-8-5-12-28(20-24)32(42)22-34(44)36(46)40-16-7-17-41-37(47)35(45)23-33(43)29-13-6-9-25(21-29)19-27-11-2-4-15-31(27)39/h1-6,8-15,20-23,42-43H,7,16-19H2,(H,40,46)(H,41,47)/b32-22-,33-23-
InChIKey
QJGDYWCJUQDKJR-DHZXOOEVSA-N
Compound name
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.22284 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.23012 253.4
[M+Na]+ 661.21206 251.6
[M-H]- 637.21556 258.4
[M+NH4]+ 656.25666 249.9
[M+K]+ 677.18600 245.7
[M+H-H2O]+ 621.22010 239.0
[M+HCOO]- 683.22104 264.9
[M+CH3COO]- 697.23669 268.6
[M+Na-2H]- 659.19751 244.8
[M]+ 638.22229 249.5
[M]- 638.22339 249.5
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.