PubChemLite - 5,6-dihydroxyprostaglandin e1 (C20H34O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O7/c1-2-3-4-6-13(21)9-10-14-15(18(24)12-17(14)23)11-19(25)16(22)7-5-8-20(26)27/h9-10,13-17,19,21-23,25H,2-8,11-12H2,1H3,(H,26,27)/b10-9+/t13-,14+,15+,16?,17+,19?/m0/s1

InChIKey

WHDGPBGXORYVJU-ZQTGKMASSA-N

Compound name

5,6-dihydroxy-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-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]+	387.23772	196.3
[M+Na]+	409.21966	196.4
[M-H]-	385.22316	191.1
[M+NH4]+	404.26426	205.7
[M+K]+	425.19360	192.9
[M+H-H2O]+	369.22770	190.6
[M+HCOO]-	431.22864	205.2
[M+CH3COO]-	445.24429	212.0
[M+Na-2H]-	407.20511	186.2
[M]+	386.22989	195.0
[M]-	386.23099	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.23772

196.3

[M+Na]+

409.21966

196.4

[M-H]-

385.22316

191.1

[M+NH4]+

404.26426

205.7

[M+K]+

425.19360

192.9

[M+H-H2O]+

369.22770

190.6

[M+HCOO]-

431.22864

205.2

[M+CH3COO]-

445.24429

212.0

[M+Na-2H]-

407.20511

186.2

[M]+

386.22989

195.0

[M]-

386.23099

195.0

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

5,6-dihydroxyprostaglandin e1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe