PubChemLite - 19r-hydroxy-pgf1alpha (C20H36O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O)O

InChI

InChI=1S/C20H36O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-19,21-24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,18+,19-/m1/s1

InChIKey

JRNZEGAFLBTZDT-IRMCVWCUSA-N

Compound name

7-[(1R,2R,3R,5S)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic 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]+	373.25848	195.6
[M+Na]+	395.24042	195.9
[M-H]-	371.24392	190.4
[M+NH4]+	390.28502	206.0
[M+K]+	411.21436	191.6
[M+H-H2O]+	355.24846	189.9
[M+HCOO]-	417.24940	205.2
[M+CH3COO]-	431.26505	209.5
[M+Na-2H]-	393.22587	186.4
[M]+	372.25065	194.3
[M]-	372.25175	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.25848

195.6

[M+Na]+

395.24042

195.9

[M-H]-

371.24392

190.4

[M+NH4]+

390.28502

206.0

[M+K]+

411.21436

191.6

[M+H-H2O]+

355.24846

189.9

[M+HCOO]-

417.24940

205.2

[M+CH3COO]-

431.26505

209.5

[M+Na-2H]-

393.22587

186.4

[M]+

372.25065

194.3

[M]-

372.25175

194.3

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

19r-hydroxy-pgf1alpha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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