PubChemLite - Travoprost (C26H35F3O6)

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@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O

InChI

InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

InChIKey

MKPLKVHSHYCHOC-AHTXBMBWSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]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]+	501.24588	224.1
[M+Na]+	523.22782	226.1
[M+NH4]+	518.27242	223.6
[M+K]+	539.20176	224.4
[M-H]-	499.23132	217.3
[M+Na-2H]-	521.21327	219.7
[M]+	500.23805	221.5
[M]-	500.23915	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24588

224.1

[M+Na]+

523.22782

226.1

[M+NH4]+

518.27242

223.6

[M+K]+

539.20176

224.4

[M-H]-

499.23132

217.3

[M+Na-2H]-

521.21327

219.7

[M]+

500.23805

221.5

[M]-

500.23915

221.5

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

Travoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe