PubChemLite - Posaraprost (C26H34O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](C=CC1=O)/C=C/[C@H](CCC2=CC=CC=C2)O

InChI

InChI=1S/C26H34O4/c1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,10-11,15-16,18-20,22-24,27H,4,9,12-14,17H2,1-2H3/b8-3-,18-15+/t22-,23-,24+/m0/s1

InChIKey

UXNJSZBEHANTSL-YGCMUPCZSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

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]+	411.25298	207.3
[M+Na]+	433.23492	209.0
[M-H]-	409.23842	210.7
[M+NH4]+	428.27952	218.5
[M+K]+	449.20886	203.4
[M+H-H2O]+	393.24296	199.1
[M+HCOO]-	455.24390	223.9
[M+CH3COO]-	469.25955	223.2
[M+Na-2H]-	431.22037	200.2
[M]+	410.24515	209.6
[M]-	410.24625	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.25298

207.3

[M+Na]+

433.23492

209.0

[M-H]-

409.23842

210.7

[M+NH4]+

428.27952

218.5

[M+K]+

449.20886

203.4

[M+H-H2O]+

393.24296

199.1

[M+HCOO]-

455.24390

223.9

[M+CH3COO]-

469.25955

223.2

[M+Na-2H]-

431.22037

200.2

[M]+

410.24515

209.6

[M]-

410.24625

209.6

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

Posaraprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe