PubChemLite - 16,16-dimethyl-pge1 (C22H38O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/b13-12+/t16-,17-,19-,20-/m1/s1

InChIKey

RQOFITYRYPQNLL-ZWSAOQBFSA-N

Compound name

7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic 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	198.9
[M+Na]+	405.26112	200.4
[M-H]-	381.26462	196.5
[M+NH4]+	400.30572	210.6
[M+K]+	421.23506	196.0
[M+H-H2O]+	365.26916	193.6
[M+HCOO]-	427.27010	210.3
[M+CH3COO]-	441.28575	216.3
[M+Na-2H]-	403.24657	192.0
[M]+	382.27135	200.1
[M]-	382.27245	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.27918

198.9

[M+Na]+

405.26112

200.4

[M-H]-

381.26462

196.5

[M+NH4]+

400.30572

210.6

[M+K]+

421.23506

196.0

[M+H-H2O]+

365.26916

193.6

[M+HCOO]-

427.27010

210.3

[M+CH3COO]-

441.28575

216.3

[M+Na-2H]-

403.24657

192.0

[M]+

382.27135

200.1

[M]-

382.27245

200.1

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

16,16-dimethyl-pge1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe