PubChemLite - Rivenprost (C24H34O6S)

Structural Information

Molecular Formula

SMILES

COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)OC)O)O

InChI

InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1

InChIKey

FBQUXLIJKPWCAO-AZIFJQEOSA-N

Compound name

methyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

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]+	451.21488	211.5
[M+Na]+	473.19682	217.5
[M+NH4]+	468.24142	214.9
[M+K]+	489.17076	212.3
[M-H]-	449.20032	210.8
[M+Na-2H]-	471.18227	210.7
[M]+	450.20705	212.1
[M]-	450.20815	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.21488

211.5

[M+Na]+

473.19682

217.5

[M+NH4]+

468.24142

214.9

[M+K]+

489.17076

212.3

[M-H]-

449.20032

210.8

[M+Na-2H]-

471.18227

210.7

[M]+

450.20705

212.1

[M]-

450.20815

212.1

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

Rivenprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe