PubChemLite - Epoprostenol (C20H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O

InChI

InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

InChIKey

KAQKFAOMNZTLHT-OZUDYXHBSA-N

Compound name

(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic 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]+	353.23226	192.2
[M+Na]+	375.21420	194.2
[M-H]-	351.21770	191.4
[M+NH4]+	370.25880	206.3
[M+K]+	391.18814	190.1
[M+H-H2O]+	335.22224	187.5
[M+HCOO]-	397.22318	203.8
[M+CH3COO]-	411.23883	207.8
[M+Na-2H]-	373.19965	185.7
[M]+	352.22443	191.6
[M]-	352.22553	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

192.2

[M+Na]+

375.21420

194.2

[M-H]-

351.21770

191.4

[M+NH4]+

370.25880

206.3

[M+K]+

391.18814

190.1

[M+H-H2O]+

335.22224

187.5

[M+HCOO]-

397.22318

203.8

[M+CH3COO]-

411.23883

207.8

[M+Na-2H]-

373.19965

185.7

[M]+

352.22443

191.6

[M]-

352.22553

191.7

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

Epoprostenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe