PubChemLite - (r)-butaprost (C24H40O5)

Structural Information

Molecular Formula

SMILES

CCCC1(CCC1)[C@@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)OC)O)O

InChI

InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1

InChIKey

XRISENIKJUKIHD-LHQZMKCDSA-N

Compound name

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate

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]+	409.29485	210.4
[M+Na]+	431.27679	210.1
[M+NH4]+	426.32139	210.9
[M+K]+	447.25073	206.7
[M-H]-	407.28029	205.8
[M+Na-2H]-	429.26224	206.3
[M]+	408.28702	207.3
[M]-	408.28812	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.29485

210.4

[M+Na]+

431.27679

210.1

[M+NH4]+

426.32139

210.9

[M+K]+

447.25073

206.7

[M-H]-

407.28029

205.8

[M+Na-2H]-

429.26224

206.3

[M]+

408.28702

207.3

[M]-

408.28812

207.3

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

(r)-butaprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe