CID 216230

Elarofiban

Structural Information

Molecular Formula
C22H32N4O4
SMILES
C1C[C@H](CN(C1)C(=O)CCC2CCNCC2)C(=O)N[C@@H](CC(=O)O)C3=CN=CC=C3
InChI
InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
InChIKey
ABNXKGFLZFSILK-MOPGFXCFSA-N
Compound name
(3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

164
Patents

416.24237 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24965 199.9
[M+Na]+ 439.23159 205.6
[M+NH4]+ 434.27619 202.6
[M+K]+ 455.20553 202.4
[M-H]- 415.23509 200.6
[M+Na-2H]- 437.21704 202.1
[M]+ 416.24182 200.0
[M]- 416.24292 200.0
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