PubChemLite - 19r-hydroxy-pge1 (C20H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O6/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/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,19-/m1/s1

InChIKey

QVVXWHIDRKRPMO-VOSXNNSYSA-N

Compound name

7-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]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]+	371.24281	193.9
[M+Na]+	393.22475	194.9
[M-H]-	369.22825	190.1
[M+NH4]+	388.26935	205.0
[M+K]+	409.19869	190.8
[M+H-H2O]+	353.23279	188.1
[M+HCOO]-	415.23373	205.2
[M+CH3COO]-	429.24938	210.9
[M+Na-2H]-	391.21020	185.2
[M]+	370.23498	193.7
[M]-	370.23608	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

193.9

[M+Na]+

393.22475

194.9

[M-H]-

369.22825

190.1

[M+NH4]+

388.26935

205.0

[M+K]+

409.19869

190.8

[M+H-H2O]+

353.23279

188.1

[M+HCOO]-

415.23373

205.2

[M+CH3COO]-

429.24938

210.9

[M+Na-2H]-

391.21020

185.2

[M]+

370.23498

193.7

[M]-

370.23608

193.7

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

19r-hydroxy-pge1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe