PubChemLite - (z)-4-[3-[[3-[(z)-3,4-dihydroxy-4-oxo-but-2-enoyl]phenyl]-(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid (C27H19FO8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(C2=CC(=CC=C2)/C(=C/C(=O)C(=O)O)/O)C3=CC(=CC=C3)/C(=C/C(=O)C(=O)O)/O)F

InChI

InChI=1S/C27H19FO8/c28-20-10-2-1-9-19(20)25(17-7-3-5-15(11-17)21(29)13-23(31)26(33)34)18-8-4-6-16(12-18)22(30)14-24(32)27(35)36/h1-14,25,29-30H,(H,33,34)(H,35,36)/b21-13-,22-14-

InChIKey

YFPIHZSEVHPBGW-JZTLMNBPSA-N

Compound name

(Z)-4-[3-[[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

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]+	491.11366	209.1
[M+Na]+	513.09560	210.3
[M-H]-	489.09910	211.3
[M+NH4]+	508.14020	211.3
[M+K]+	529.06954	206.8
[M+H-H2O]+	473.10364	199.2
[M+HCOO]-	535.10458	218.8
[M+CH3COO]-	549.12023	232.3
[M+Na-2H]-	511.08105	201.4
[M]+	490.10583	205.7
[M]-	490.10693	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11366

209.1

[M+Na]+

513.09560

210.3

[M-H]-

489.09910

211.3

[M+NH4]+

508.14020

211.3

[M+K]+

529.06954

206.8

[M+H-H2O]+

473.10364

199.2

[M+HCOO]-

535.10458

218.8

[M+CH3COO]-

549.12023

232.3

[M+Na-2H]-

511.08105

201.4

[M]+

490.10583

205.7

[M]-

490.10693

205.7

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

(z)-4-[3-[[3-[(z)-3,4-dihydroxy-4-oxo-but-2-enoyl]phenyl]-(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe