Pd-156707 (C28H26O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)O)/CC4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/b25-20-

InChIKey

OFCTYBMKKTVKCR-QQTULTPQSA-N

Compound name

(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-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]+	507.164956	219.2
[M+Na]+	529.146898	223.0
[M-H]-	505.150404	229.7
[M+NH4]+	524.191503	223.9
[M+K]+	545.120838	224.2
[M+H-H2O]+	489.154940	210.2
[M+HCOO]-	551.155881	233.5
[M+CH3COO]-	565.171531	242.0
[M+Na-2H]-	527.132346	215.6
[M]+	506.15713142	227.9
[M]-	506.15822858	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.164956

219.2

[M+Na]+

529.146898

223.0

[M-H]-

505.150404

229.7

[M+NH4]+

524.191503

223.9

[M+K]+

545.120838

224.2

[M+H-H2O]+

489.154940

210.2

[M+HCOO]-

551.155881

233.5

[M+CH3COO]-

565.171531

242.0

[M+Na-2H]-

527.132346

215.6

[M]+

506.15713142

227.9

[M]-

506.15822858

227.9

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

Pd-156707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe