PubChemLite - Prostaglandin j2 (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1

InChIKey

UQOQENZZLBSFKO-POPPZSFYSA-N

Compound name

(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-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]+	335.22170	186.6
[M+Na]+	357.20364	189.6
[M-H]-	333.20714	185.8
[M+NH4]+	352.24824	200.7
[M+K]+	373.17758	184.3
[M+H-H2O]+	317.21168	180.2
[M+HCOO]-	379.21262	203.2
[M+CH3COO]-	393.22827	207.1
[M+Na-2H]-	355.18909	181.1
[M]+	334.21387	188.2
[M]-	334.21497	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

186.6

[M+Na]+

357.20364

189.6

[M-H]-

333.20714

185.8

[M+NH4]+

352.24824

200.7

[M+K]+

373.17758

184.3

[M+H-H2O]+

317.21168

180.2

[M+HCOO]-

379.21262

203.2

[M+CH3COO]-

393.22827

207.1

[M+Na-2H]-

355.18909

181.1

[M]+

334.21387

188.2

[M]-

334.21497

188.2

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

Prostaglandin j2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe