Eganoprost (C21H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O6/c1-15(22)8-7-9-16(23)12-13-18-17(19(24)14-20(18)25)10-5-3-4-6-11-21(26)27-2/h3,5,12-13,15-18,20,22-23,25H,4,6-11,14H2,1-2H3/b5-3-,13-12+/t15-,16+,17-,18-,20-/m1/s1

InChIKey

BDWABOZEWSSNDO-LRTQPEPLSA-N

Compound name

methyl (Z)-7-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]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]+	383.242806	196.9
[M+Na]+	405.224748	198.5
[M-H]-	381.228254	194.5
[M+NH4]+	400.269353	208.4
[M+K]+	421.198688	194.3
[M+H-H2O]+	365.232790	191.0
[M+HCOO]-	427.233731	209.7
[M+CH3COO]-	441.249381	214.0
[M+Na-2H]-	403.210196	188.3
[M]+	382.23498142	198.2
[M]-	382.23607858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.242806

196.9

[M+Na]+

405.224748

198.5

[M-H]-

381.228254

194.5

[M+NH4]+

400.269353

208.4

[M+K]+

421.198688

194.3

[M+H-H2O]+

365.232790

191.0

[M+HCOO]-

427.233731

209.7

[M+CH3COO]-

441.249381

214.0

[M+Na-2H]-

403.210196

188.3

[M]+

382.23498142

198.2

[M]-

382.23607858

198.2

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

Eganoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe