PubChemLite - 15r-pge2 methyl ester (C21H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-18,20,22,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17-,18-,20-/m1/s1

InChIKey

WGCXTGBZBFBQPP-KKUAIEMYSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate

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]+	367.24791	194.1
[M+Na]+	389.22985	196.6
[M-H]-	365.23335	193.1
[M+NH4]+	384.27445	207.1
[M+K]+	405.20379	191.9
[M+H-H2O]+	349.23789	187.9
[M+HCOO]-	411.23883	209.2
[M+CH3COO]-	425.25448	213.2
[M+Na-2H]-	387.21530	186.9
[M]+	366.24008	196.4
[M]-	366.24118	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.24791

194.1

[M+Na]+

389.22985

196.6

[M-H]-

365.23335

193.1

[M+NH4]+

384.27445

207.1

[M+K]+

405.20379

191.9

[M+H-H2O]+

349.23789

187.9

[M+HCOO]-

411.23883

209.2

[M+CH3COO]-

425.25448

213.2

[M+Na-2H]-

387.21530

186.9

[M]+

366.24008

196.4

[M]-

366.24118

196.4

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

15r-pge2 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe