PubChemLite - Ly223982 (C30H30O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O

InChI

InChI=1S/C30H30O7/c1-36-26-14-10-21(11-15-26)7-4-2-3-5-18-37-27-16-12-24(19-22(27)13-17-28(31)32)29(33)23-8-6-9-25(20-23)30(34)35/h4,6-12,14-16,19-20H,2-3,5,13,17-18H2,1H3,(H,31,32)(H,34,35)/b7-4+

InChIKey

SYZSSLLFRVDRHL-QPJJXVBHSA-N

Compound name

3-[3-(2-carboxyethyl)-4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]benzoyl]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]+	503.20644	223.0
[M+Na]+	525.18838	234.5
[M+NH4]+	520.23298	225.8
[M+K]+	541.16232	228.0
[M-H]-	501.19188	225.5
[M+Na-2H]-	523.17383	228.1
[M]+	502.19861	225.0
[M]-	502.19971	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20644

223.0

[M+Na]+

525.18838

234.5

[M+NH4]+

520.23298

225.8

[M+K]+

541.16232

228.0

[M-H]-

501.19188

225.5

[M+Na-2H]-

523.17383

228.1

[M]+

502.19861

225.0

[M]-

502.19971

225.0

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

Ly223982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe