CID 60947

Tirofiban

Structural Information

Molecular Formula
C22H36N2O5S
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

compound 2d structure
7
Annotation Hits

1652
References

23903
Patents

440.2345 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.24178 203.7
[M+Na]+ 463.22372 208.7
[M+NH4]+ 458.26832 206.7
[M+K]+ 479.19766 203.0
[M-H]- 439.22722 202.9
[M+Na-2H]- 461.20917 205.1
[M]+ 440.23395 204.0
[M]- 440.23505 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe