PubChemLite - Pge2 1,15-lactone (C20H30O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)C(=O)C[C@H]2O

InChI

InChI=1S/C20H30O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h4,7,12-13,15-17,19,22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

InChIKey

BJXHXZDHQUYRMA-ARSRFYASSA-N

Compound name

(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione

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	178.8
[M+Na]+	357.20364	183.0
[M-H]-	333.20714	179.9
[M+NH4]+	352.24824	190.9
[M+K]+	373.17758	180.8
[M+H-H2O]+	317.21168	176.6
[M+HCOO]-	379.21262	193.0
[M+CH3COO]-	393.22827	202.5
[M+Na-2H]-	355.18909	176.3
[M]+	334.21387	174.4
[M]-	334.21497	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

178.8

[M+Na]+

357.20364

183.0

[M-H]-

333.20714

179.9

[M+NH4]+

352.24824

190.9

[M+K]+

373.17758

180.8

[M+H-H2O]+

317.21168

176.6

[M+HCOO]-

379.21262

193.0

[M+CH3COO]-

393.22827

202.5

[M+Na-2H]-

355.18909

176.3

[M]+

334.21387

174.4

[M]-

334.21497

174.4

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

Pge2 1,15-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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