PubChemLite - Meteneprost (C23H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1

InChIKey

WMLGLMGSFIXSGO-KTXJXPLISA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]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]+	379.28428	199.6
[M+Na]+	401.26622	201.2
[M-H]-	377.26972	197.1
[M+NH4]+	396.31082	211.6
[M+K]+	417.24016	195.3
[M+H-H2O]+	361.27426	194.4
[M+HCOO]-	423.27520	210.7
[M+CH3COO]-	437.29085	215.8
[M+Na-2H]-	399.25167	192.0
[M]+	378.27645	198.9
[M]-	378.27755	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.28428

199.6

[M+Na]+

401.26622

201.2

[M-H]-

377.26972

197.1

[M+NH4]+

396.31082

211.6

[M+K]+

417.24016

195.3

[M+H-H2O]+

361.27426

194.4

[M+HCOO]-

423.27520

210.7

[M+CH3COO]-

437.29085

215.8

[M+Na-2H]-

399.25167

192.0

[M]+

378.27645

198.9

[M]-

378.27755

198.9

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

Meteneprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe