PubChemLite - Pgf2alpha-11-acetate (C22H36O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1

InChIKey

HQOFFMPYTVAOFE-RBFHUNFKSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-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]+	397.25848	201.3
[M+Na]+	419.24042	202.4
[M-H]-	395.24392	198.7
[M+NH4]+	414.28502	212.2
[M+K]+	435.21436	198.0
[M+H-H2O]+	379.24846	195.2
[M+HCOO]-	441.24940	213.7
[M+CH3COO]-	455.26505	217.0
[M+Na-2H]-	417.22587	192.2
[M]+	396.25065	202.9
[M]-	396.25175	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.25848

201.3

[M+Na]+

419.24042

202.4

[M-H]-

395.24392

198.7

[M+NH4]+

414.28502

212.2

[M+K]+

435.21436

198.0

[M+H-H2O]+

379.24846

195.2

[M+HCOO]-

441.24940

213.7

[M+CH3COO]-

455.26505

217.0

[M+Na-2H]-

417.22587

192.2

[M]+

396.25065

202.9

[M]-

396.25175

202.9

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

Pgf2alpha-11-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe