PubChemLite - Arbaprostil (C21H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,19-,21-/m1/s1

InChIKey

XSGQFHNPNWBVPT-VFXMVCAWSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]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]+	367.24791	193.1
[M+Na]+	389.22985	197.2
[M+NH4]+	384.27445	195.3
[M+K]+	405.20379	195.0
[M-H]-	365.23335	188.7
[M+Na-2H]-	387.21530	189.5
[M]+	366.24008	191.6
[M]-	366.24118	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.24791

193.1

[M+Na]+

389.22985

197.2

[M+NH4]+

384.27445

195.3

[M+K]+

405.20379

195.0

[M-H]-

365.23335

188.7

[M+Na-2H]-

387.21530

189.5

[M]+

366.24008

191.6

[M]-

366.24118

191.6

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

Arbaprostil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe