PubChemLite - 19-hydroxyprostaglandin h1(1-) (C20H34O6)

Structural Information

Molecular Formula

SMILES

CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O)O

InChI

InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1

InChIKey

WIWFIKCSWKFLRM-UZTSRZBGSA-N

Compound name

7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]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	197.8
[M+Na]+	393.22475	198.6
[M-H]-	369.22825	195.9
[M+NH4]+	388.26935	210.1
[M+K]+	409.19869	196.9
[M+H-H2O]+	353.23279	193.5
[M+HCOO]-	415.23373	207.2
[M+CH3COO]-	429.24938	212.4
[M+Na-2H]-	391.21020	192.7
[M]+	370.23498	201.0
[M]-	370.23608	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.24281

197.8

[M+Na]+

393.22475

198.6

[M-H]-

369.22825

195.9

[M+NH4]+

388.26935

210.1

[M+K]+

409.19869

196.9

[M+H-H2O]+

353.23279

193.5

[M+HCOO]-

415.23373

207.2

[M+CH3COO]-

429.24938

212.4

[M+Na-2H]-

391.21020

192.7

[M]+

370.23498

201.0

[M]-

370.23608

201.0

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

19-hydroxyprostaglandin h1(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe