Timolol maleate ester (C17H26N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)OC(=O)/C=C\C(=O)O

InChI

InChI=1S/C17H26N4O6S/c1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21/h4-5,12,18H,6-11H2,1-3H3,(H,22,23)/b5-4-/t12-/m0/s1

InChIKey

MGIAXRFZDNBKRF-RXNFCKPNSA-N

Compound name

(Z)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid

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]+	415.164596	196.1
[M+Na]+	437.146538	197.5
[M-H]-	413.150044	197.0
[M+NH4]+	432.191143	201.6
[M+K]+	453.120478	196.7
[M+H-H2O]+	397.154580	187.6
[M+HCOO]-	459.155521	203.2
[M+CH3COO]-	473.171171	218.9
[M+Na-2H]-	435.131986	194.0
[M]+	414.15677142	198.8
[M]-	414.15786858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.164596

196.1

[M+Na]+

437.146538

197.5

[M-H]-

413.150044

197.0

[M+NH4]+

432.191143

201.6

[M+K]+

453.120478

196.7

[M+H-H2O]+

397.154580

187.6

[M+HCOO]-

459.155521

203.2

[M+CH3COO]-

473.171171

218.9

[M+Na-2H]-

435.131986

194.0

[M]+

414.15677142

198.8

[M]-

414.15786858

198.8

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

Timolol maleate ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe