PubChemLite - Pgf2alpha-1,9-lactone (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1O)O

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1

InChIKey

ZVWMOTMHZYWJPF-WTKFZEAQSA-N

Compound name

(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one

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]+	337.23735	182.7
[M+Na]+	359.21929	185.0
[M-H]-	335.22279	180.9
[M+NH4]+	354.26389	194.0
[M+K]+	375.19323	182.3
[M+H-H2O]+	319.22733	180.3
[M+HCOO]-	381.22827	194.2
[M+CH3COO]-	395.24392	202.6
[M+Na-2H]-	357.20474	178.7
[M]+	336.22952	177.5
[M]-	336.23062	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

182.7

[M+Na]+

359.21929

185.0

[M-H]-

335.22279

180.9

[M+NH4]+

354.26389

194.0

[M+K]+

375.19323

182.3

[M+H-H2O]+

319.22733

180.3

[M+HCOO]-

381.22827

194.2

[M+CH3COO]-

395.24392

202.6

[M+Na-2H]-

357.20474

178.7

[M]+

336.22952

177.5

[M]-

336.23062

177.5

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

Pgf2alpha-1,9-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe