PubChemLite - 15-keto travoprost (C26H33F3O6)

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(=O)COC2=CC=CC(=C2)C(F)(F)F)O)O

InChI

InChI=1S/C26H33F3O6/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/h3,5,7-9,12-14,17,21-24,31-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t21-,22-,23+,24-/m1/s1

InChIKey

KSDDYCRRTVADFZ-OHDKTVHDSA-N

Compound name

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-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]+	499.23021	219.4
[M+Na]+	521.21215	221.6
[M-H]-	497.21565	217.8
[M+NH4]+	516.25675	226.5
[M+K]+	537.18609	216.4
[M+H-H2O]+	481.22019	209.8
[M+HCOO]-	543.22113	228.6
[M+CH3COO]-	557.23678	235.8
[M+Na-2H]-	519.19760	210.0
[M]+	498.22238	218.1
[M]-	498.22348	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.23021

219.4

[M+Na]+

521.21215

221.6

[M-H]-

497.21565

217.8

[M+NH4]+

516.25675

226.5

[M+K]+

537.18609

216.4

[M+H-H2O]+

481.22019

209.8

[M+HCOO]-

543.22113

228.6

[M+CH3COO]-

557.23678

235.8

[M+Na-2H]-

519.19760

210.0

[M]+

498.22238

218.1

[M]-

498.22348

218.1

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

15-keto travoprost

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe