Tafluprost (C25H34F2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1

InChIKey

WSNODXPBBALQOF-VEJSHDCNSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]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]+	453.244706	212.0
[M+Na]+	475.226648	213.8
[M-H]-	451.230154	211.5
[M+NH4]+	470.271253	221.0
[M+K]+	491.200588	208.4
[M+H-H2O]+	435.234690	203.0
[M+HCOO]-	497.235631	223.3
[M+CH3COO]-	511.251281	227.3
[M+Na-2H]-	473.212096	205.0
[M]+	452.23688142	211.1
[M]-	452.23797858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.244706

212.0

[M+Na]+

475.226648

213.8

[M-H]-

451.230154

211.5

[M+NH4]+

470.271253

221.0

[M+K]+

491.200588

208.4

[M+H-H2O]+

435.234690

203.0

[M+HCOO]-

497.235631

223.3

[M+CH3COO]-

511.251281

227.3

[M+Na-2H]-

473.212096

205.0

[M]+

452.23688142

211.1

[M]-

452.23797858

211.1

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

Tafluprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe