Tirofiban (C22H36N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O

InChI

InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1

InChIKey

COKMIXFXJJXBQG-NRFANRHFSA-N

Compound name

(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic 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]+	441.241776	204.4
[M+Na]+	463.223718	203.1
[M-H]-	439.227224	204.0
[M+NH4]+	458.268323	209.9
[M+K]+	479.197658	198.2
[M+H-H2O]+	423.231760	195.3
[M+HCOO]-	485.232701	211.3
[M+CH3COO]-	499.248351	224.8
[M+Na-2H]-	461.209166	201.9
[M]+	440.23395142	203.9
[M]-	440.23504858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.241776

204.4

[M+Na]+

463.223718

203.1

[M-H]-

439.227224

204.0

[M+NH4]+

458.268323

209.9

[M+K]+

479.197658

198.2

[M+H-H2O]+

423.231760

195.3

[M+HCOO]-

485.232701

211.3

[M+CH3COO]-

499.248351

224.8

[M+Na-2H]-

461.209166

201.9

[M]+

440.23395142

203.9

[M]-

440.23504858

203.9

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

Tirofiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe