PubChemLite - 19-hydroxy-pga2 (C20H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11-18,21-22H,3,5-10H2,1H3,(H,24,25)/b4-2-,13-11+/t15?,16-,17-,18+/m0/s1

InChIKey

RXYQCXVUMLSFHM-CKCSCOOESA-N

Compound name

(Z)-7-[(1R,2S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-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]+	351.21660	189.8
[M+Na]+	373.19854	191.9
[M-H]-	349.20204	187.6
[M+NH4]+	368.24314	202.3
[M+K]+	389.17248	187.0
[M+H-H2O]+	333.20658	183.6
[M+HCOO]-	395.20752	204.1
[M+CH3COO]-	409.22317	207.8
[M+Na-2H]-	371.18399	182.8
[M]+	350.20877	190.2
[M]-	350.20987	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

189.8

[M+Na]+

373.19854

191.9

[M-H]-

349.20204

187.6

[M+NH4]+

368.24314

202.3

[M+K]+

389.17248

187.0

[M+H-H2O]+

333.20658

183.6

[M+HCOO]-

395.20752

204.1

[M+CH3COO]-

409.22317

207.8

[M+Na-2H]-

371.18399

182.8

[M]+

350.20877

190.2

[M]-

350.20987

190.2

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

19-hydroxy-pga2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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