PubChemLite - Elarofiban (C22H32N4O4)

Structural Information

Molecular Formula

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

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]+	417.24965	199.5
[M+Na]+	439.23159	196.0
[M-H]-	415.23509	199.2
[M+NH4]+	434.27619	201.8
[M+K]+	455.20553	191.9
[M+H-H2O]+	399.23963	187.8
[M+HCOO]-	461.24057	205.2
[M+CH3COO]-	475.25622	222.3
[M+Na-2H]-	437.21704	195.3
[M]+	416.24182	188.8
[M]-	416.24292	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.24965

199.5

[M+Na]+

439.23159

196.0

[M-H]-

415.23509

199.2

[M+NH4]+

434.27619

201.8

[M+K]+

455.20553

191.9

[M+H-H2O]+

399.23963

187.8

[M+HCOO]-

461.24057

205.2

[M+CH3COO]-

475.25622

222.3

[M+Na-2H]-

437.21704

195.3

[M]+

416.24182

188.8

[M]-

416.24292

188.8

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

Elarofiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe