PubChemLite - Prostaglandin h1 (C20H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

NTAYABHEVAQSJS-CDIPTNKSSA-N

Compound name

7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-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]+	355.24791	194.7
[M+Na]+	377.22985	196.4
[M-H]-	353.23335	194.1
[M+NH4]+	372.27445	208.6
[M+K]+	393.20379	194.3
[M+H-H2O]+	337.23789	190.2
[M+HCOO]-	399.23883	206.5
[M+CH3COO]-	413.25448	211.5
[M+Na-2H]-	375.21530	190.9
[M]+	354.24008	198.9
[M]-	354.24118	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.24791

194.7

[M+Na]+

377.22985

196.4

[M-H]-

353.23335

194.1

[M+NH4]+

372.27445

208.6

[M+K]+

393.20379

194.3

[M+H-H2O]+

337.23789

190.2

[M+HCOO]-

399.23883

206.5

[M+CH3COO]-

413.25448

211.5

[M+Na-2H]-

375.21530

190.9

[M]+

354.24008

198.9

[M]-

354.24118

198.9

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

Prostaglandin h1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe