PubChemLite - Pgg(,1) (C20H34O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@@H]2C[C@H]([C@H]1CCCCCCC(=O)O)OO2)OO

InChI

InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/b13-12+/t15-,16-,17-,18+,19-/m0/s1

InChIKey

QXCRWNZYEVOQMB-NDWDMBLISA-N

Compound name

7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic 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]+	371.24281	196.5
[M+Na]+	393.22475	198.0
[M-H]-	369.22825	195.8
[M+NH4]+	388.26935	209.6
[M+K]+	409.19869	196.5
[M+H-H2O]+	353.23279	191.9
[M+HCOO]-	415.23373	208.5
[M+CH3COO]-	429.24938	213.6
[M+Na-2H]-	391.21020	193.0
[M]+	370.23498	202.2
[M]-	370.23608	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

196.5

[M+Na]+

393.22475

198.0

[M-H]-

369.22825

195.8

[M+NH4]+

388.26935

209.6

[M+K]+

409.19869

196.5

[M+H-H2O]+

353.23279

191.9

[M+HCOO]-

415.23373

208.5

[M+CH3COO]-

429.24938

213.6

[M+Na-2H]-

391.21020

193.0

[M]+

370.23498

202.2

[M]-

370.23608

202.2

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

Pgg(,1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe