PubChemLite - 1a,1b-dihomo-pgf2alpha (C22H38O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1

InChIKey

ZCTAOAWRUXSOQF-GWSKAPOCSA-N

Compound name

(Z)-9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic 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]+	383.27918	200.5
[M+Na]+	405.26112	201.2
[M-H]-	381.26462	196.4
[M+NH4]+	400.30572	211.4
[M+K]+	421.23506	195.3
[M+H-H2O]+	365.26916	194.4
[M+HCOO]-	427.27010	211.9
[M+CH3COO]-	441.28575	213.1
[M+Na-2H]-	403.24657	191.8
[M]+	382.27135	200.2
[M]-	382.27245	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.27918

200.5

[M+Na]+

405.26112

201.2

[M-H]-

381.26462

196.4

[M+NH4]+

400.30572

211.4

[M+K]+

421.23506

195.3

[M+H-H2O]+

365.26916

194.4

[M+HCOO]-

427.27010

211.9

[M+CH3COO]-

441.28575

213.1

[M+Na-2H]-

403.24657

191.8

[M]+

382.27135

200.2

[M]-

382.27245

200.2

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

1a,1b-dihomo-pgf2alpha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe