Froxiprost (C24H29F3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O

InChI

InChI=1S/C24H29F3O6/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4-8,10-13,17,19-22,28-30H,3,9,14-15H2,1H3/b4-2-,10-5+,12-11+/t17-,19-,20-,21+,22-/m1/s1

InChIKey

REFZGTXXBBUTMJ-YDQNNXAVSA-N

Compound name

methyl (2E,5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hepta-2,5-dienoate

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]+	471.198896	211.3
[M+Na]+	493.180838	214.3
[M-H]-	469.184344	208.7
[M+NH4]+	488.225443	219.0
[M+K]+	509.154778	208.1
[M+H-H2O]+	453.188880	202.1
[M+HCOO]-	515.189821	220.7
[M+CH3COO]-	529.205471	226.3
[M+Na-2H]-	491.166286	203.5
[M]+	470.19107142	208.0
[M]-	470.19216858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.198896

211.3

[M+Na]+

493.180838

214.3

[M-H]-

469.184344

208.7

[M+NH4]+

488.225443

219.0

[M+K]+

509.154778

208.1

[M+H-H2O]+

453.188880

202.1

[M+HCOO]-

515.189821

220.7

[M+CH3COO]-

529.205471

226.3

[M+Na-2H]-

491.166286

203.5

[M]+

470.19107142

208.0

[M]-

470.19216858

208.0

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

Froxiprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe