PubChemLite - Bicyclo-pge2 (C20H30O4)

Structural Information

Molecular Formula

SMILES

CCCCC1[C@H]2CC(=O)[C@@H]([C@H]2CCC1=O)C/C=C\CCCC(=O)O

InChI

InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1

InChIKey

CGCZPIJMGKLVTQ-PAJBVNRRSA-N

Compound name

(Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-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	183.9
[M+Na]+	357.20364	190.6
[M+NH4]+	352.24824	189.1
[M+K]+	373.17758	186.2
[M-H]-	333.20714	182.7
[M+Na-2H]-	355.18909	181.6
[M]+	334.21387	183.9
[M]-	334.21497	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

183.9

[M+Na]+

357.20364

190.6

[M+NH4]+

352.24824

189.1

[M+K]+

373.17758

186.2

[M-H]-

333.20714

182.7

[M+Na-2H]-

355.18909

181.6

[M]+

334.21387

183.9

[M]-

334.21497

183.9

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

Bicyclo-pge2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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