Prostaglandin j3 (C20H28O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/[C@@H]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/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1

InChIKey

DIBKBAMSPPKSTJ-BAILPSPNSA-N

Compound name

(Z)-7-[(1S,5R)-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-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]+	333.206036	185.3
[M+Na]+	355.187978	188.8
[M-H]-	331.191484	184.6
[M+NH4]+	350.232583	199.5
[M+K]+	371.161918	182.8
[M+H-H2O]+	315.196020	179.1
[M+HCOO]-	377.196961	202.2
[M+CH3COO]-	391.212611	205.7
[M+Na-2H]-	353.173426	179.9
[M]+	332.19821142	186.2
[M]-	332.19930858	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.206036

185.3

[M+Na]+

355.187978

188.8

[M-H]-

331.191484

184.6

[M+NH4]+

350.232583

199.5

[M+K]+

371.161918

182.8

[M+H-H2O]+

315.196020

179.1

[M+HCOO]-

377.196961

202.2

[M+CH3COO]-

391.212611

205.7

[M+Na-2H]-

353.173426

179.9

[M]+

332.19821142

186.2

[M]-

332.19930858

186.2

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

Prostaglandin j3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe