Penprostene (C21H32O5)

Structural Information

Molecular Formula

SMILES

CCOCC(C)(C)[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C21H32O5/c1-4-26-15-21(2,3)19(23)14-12-16-11-13-18(22)17(16)9-7-5-6-8-10-20(24)25/h5,7,11-14,16-17,19,23H,4,6,8-10,15H2,1-3H3,(H,24,25)/b7-5-,14-12+/t16-,17-,19-/m1/s1

InChIKey

HCTZKPLQIGQRPR-XWGDGUDISA-N

Compound name

(Z)-7-[(1R,2S)-2-[(E,3R)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]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]+	365.232256	192.6
[M+Na]+	387.214198	195.4
[M-H]-	363.217704	191.9
[M+NH4]+	382.258803	205.5
[M+K]+	403.188138	191.1
[M+H-H2O]+	347.222240	186.8
[M+HCOO]-	409.223181	207.6
[M+CH3COO]-	423.238831	212.5
[M+Na-2H]-	385.199646	188.1
[M]+	364.22443142	195.6
[M]-	364.22552858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.232256

192.6

[M+Na]+

387.214198

195.4

[M-H]-

363.217704

191.9

[M+NH4]+

382.258803

205.5

[M+K]+

403.188138

191.1

[M+H-H2O]+

347.222240

186.8

[M+HCOO]-

409.223181

207.6

[M+CH3COO]-

423.238831

212.5

[M+Na-2H]-

385.199646

188.1

[M]+

364.22443142

195.6

[M]-

364.22552858

195.6

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

Penprostene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe