PubChemLite - 6beta-pgi1 (C20H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O5/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/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15-,16+,17+,18+,19+/m0/s1

InChIKey

RJADQDXZYFCVHV-DHYPZIFBSA-N

Compound name

5-[(2S,3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]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]+	355.24791	193.1
[M+Na]+	377.22985	194.8
[M-H]-	353.23335	192.2
[M+NH4]+	372.27445	207.1
[M+K]+	393.20379	191.2
[M+H-H2O]+	337.23789	188.3
[M+HCOO]-	399.23883	204.5
[M+CH3COO]-	413.25448	209.1
[M+Na-2H]-	375.21530	186.6
[M]+	354.24008	193.3
[M]-	354.24118	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.24791

193.1

[M+Na]+

377.22985

194.8

[M-H]-

353.23335

192.2

[M+NH4]+

372.27445

207.1

[M+K]+

393.20379

191.2

[M+H-H2O]+

337.23789

188.3

[M+HCOO]-

399.23883

204.5

[M+CH3COO]-

413.25448

209.1

[M+Na-2H]-

375.21530

186.6

[M]+

354.24008

193.3

[M]-

354.24118

193.3

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

6beta-pgi1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe