PubChemLite - 16,16-dimethyl-pgf2beta (C22H38O5)

Structural Information

Molecular Formula

SMILES

CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\CCCC(=O)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/h6,8,12-13,16-20,23-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6-,13-12+/t16-,17-,18-,19-,20-/m1/s1

InChIKey

YMRWVEHSLXJOCD-OPVFONCOSA-N

Compound name

(Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-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]+	383.27918	199.7
[M+Na]+	405.26112	200.7
[M-H]-	381.26462	195.8
[M+NH4]+	400.30572	210.7
[M+K]+	421.23506	195.5
[M+H-H2O]+	365.26916	194.5
[M+HCOO]-	427.27010	209.5
[M+CH3COO]-	441.28575	213.5
[M+Na-2H]-	403.24657	192.3
[M]+	382.27135	198.9
[M]-	382.27245	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.27918

199.7

[M+Na]+

405.26112

200.7

[M-H]-

381.26462

195.8

[M+NH4]+

400.30572

210.7

[M+K]+

421.23506

195.5

[M+H-H2O]+

365.26916

194.5

[M+HCOO]-

427.27010

209.5

[M+CH3COO]-

441.28575

213.5

[M+Na-2H]-

403.24657

192.3

[M]+

382.27135

198.9

[M]-

382.27245

198.9

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

16,16-dimethyl-pgf2beta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe