Dimeric urushiol peroxide (C42H58O5)

Structural Information

Molecular Formula

SMILES

C/C=C\C=C\C=C\C(OC(/C=C/C=C/C=C\C)CCCCCCCC1=C(C(=CC=C1)O)O)CCCCCCCC2=C(C(=CC=C2)O)O

InChI

InChI=1S/C42H58O5/c1-3-5-7-11-19-29-37(31-21-15-9-13-17-25-35-27-23-33-39(43)41(35)45)47-38(30-20-12-8-6-4-2)32-22-16-10-14-18-26-36-28-24-34-40(44)42(36)46/h3-8,11-12,19-20,23-24,27-30,33-34,37-38,43-46H,9-10,13-18,21-22,25-26,31-32H2,1-2H3/b5-3-,6-4-,11-7+,12-8+,29-19+,30-20+

InChIKey

LHTWOCYDZMMOOG-IVXJDZNUSA-N

Compound name

3-[(9E,11E,13Z)-8-[(2Z,4E,6E)-15-(2,3-dihydroxyphenyl)pentadeca-2,4,6-trien-8-yl]oxypentadeca-9,11,13-trienyl]benzene-1,2-diol

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]+	643.435676	270.5
[M+Na]+	665.417618	267.3
[M-H]-	641.421124	267.4
[M+NH4]+	660.462223	268.4
[M+K]+	681.391558	255.4
[M+H-H2O]+	625.425660	259.4
[M+HCOO]-	687.426601	279.1
[M+CH3COO]-	701.442251	263.4
[M+Na-2H]-	663.403066	257.5
[M]+	642.42785142	274.3
[M]-	642.42894858	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.435676

270.5

[M+Na]+

665.417618

267.3

[M-H]-

641.421124

267.4

[M+NH4]+

660.462223

268.4

[M+K]+

681.391558

255.4

[M+H-H2O]+

625.425660

259.4

[M+HCOO]-

687.426601

279.1

[M+CH3COO]-

701.442251

263.4

[M+Na-2H]-

663.403066

257.5

[M]+

642.42785142

274.3

[M]-

642.42894858

274.3

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

Dimeric urushiol peroxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe