PubChemLite - (z)-4-[3-(2-fluoro-benzyl)-phenyl]-2-hydroxy-4-oxo-but-2-enoic acid (2-{(z)-4-[3-(2-fluoro-benzyl)-phenyl]-2-hydroxy-4-oxo-but-2-enoylamino}-ethyl)-amide (C36H30F2N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CC2=CC(=CC=C2)/C(=C/C(=O)C(=O)NCCNC(=O)C(=O)/C=C(\O)/C3=CC=CC(=C3)CC4=CC=CC=C4F)/O)F

InChI

InChI=1S/C36H30F2N2O6/c37-29-13-3-1-9-25(29)17-23-7-5-11-27(19-23)31(41)21-33(43)35(45)39-15-16-40-36(46)34(44)22-32(42)28-12-6-8-24(20-28)18-26-10-2-4-14-30(26)38/h1-14,19-22,41-42H,15-18H2,(H,39,45)(H,40,46)/b31-21-,32-22-

InChIKey

XYAXSGZGLJSILG-RYJWMXFHSA-N

Compound name

(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[2-[[(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]ethyl]-4-hydroxy-2-oxobut-3-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	625.21448	249.3
[M+Na]+	647.19642	248.0
[M-H]-	623.19992	254.6
[M+NH4]+	642.24102	246.4
[M+K]+	663.17036	242.3
[M+H-H2O]+	607.20446	235.1
[M+HCOO]-	669.20540	261.2
[M+CH3COO]-	683.22105	265.9
[M+Na-2H]-	645.18187	241.2
[M]+	624.20665	245.1
[M]-	624.20775	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.21448

249.3

[M+Na]+

647.19642

248.0

[M-H]-

623.19992

254.6

[M+NH4]+

642.24102

246.4

[M+K]+

663.17036

242.3

[M+H-H2O]+

607.20446

235.1

[M+HCOO]-

669.20540

261.2

[M+CH3COO]-

683.22105

265.9

[M+Na-2H]-

645.18187

241.2

[M]+

624.20665

245.1

[M]-

624.20775

245.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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