PubChemLite - Ly-2300559 (C26H26O6)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=C(C=C2)[C@@H](C3=CC(=CC=C3)C(=O)O)O

InChI

InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)/t24-/m0/s1

InChIKey

DWQVYDLTPMGYNE-DEOSSOPVSA-N

Compound name

3-[(S)-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzoic 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]+	435.18022	205.8
[M+Na]+	457.16216	218.5
[M+NH4]+	452.20676	210.1
[M+K]+	473.13610	212.9
[M-H]-	433.16566	209.1
[M+Na-2H]-	455.14761	211.7
[M]+	434.17239	208.4
[M]-	434.17349	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18022

205.8

[M+Na]+

457.16216

218.5

[M+NH4]+

452.20676

210.1

[M+K]+

473.13610

212.9

[M-H]-

433.16566

209.1

[M+Na-2H]-

455.14761

211.7

[M]+

434.17239

208.4

[M]-

434.17349

208.4

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

Ly-2300559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe