PubChemLite - Delta-12-pgj3 (C20H28O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m0/s1

InChIKey

MSLYURLMFHGOET-OLBAJUCDSA-N

Compound name

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-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]+	333.20604	185.3
[M+Na]+	355.18798	188.8
[M-H]-	331.19148	184.6
[M+NH4]+	350.23258	199.5
[M+K]+	371.16192	182.8
[M+H-H2O]+	315.19602	179.1
[M+HCOO]-	377.19696	202.2
[M+CH3COO]-	391.21261	205.7
[M+Na-2H]-	353.17343	179.9
[M]+	332.19821	186.2
[M]-	332.19931	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

185.3

[M+Na]+

355.18798

188.8

[M-H]-

331.19148

184.6

[M+NH4]+

350.23258

199.5

[M+K]+

371.16192

182.8

[M+H-H2O]+

315.19602

179.1

[M+HCOO]-

377.19696

202.2

[M+CH3COO]-

391.21261

205.7

[M+Na-2H]-

353.17343

179.9

[M]+

332.19821

186.2

[M]-

332.19931

186.2

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

Delta-12-pgj3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe