Roxifiban (C21H29N5O6)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC

InChI

InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1

InChIKey

IRAXRQFCCSHQDX-WBVHZDCISA-N

Compound name

methyl (2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

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]+	448.219076	208.5
[M+Na]+	470.201018	208.0
[M-H]-	446.204524	213.2
[M+NH4]+	465.245623	214.1
[M+K]+	486.174958	208.4
[M+H-H2O]+	430.209060	198.1
[M+HCOO]-	492.210001	228.0
[M+CH3COO]-	506.225651	240.6
[M+Na-2H]-	468.186466	205.0
[M]+	447.21125142	209.6
[M]-	447.21234858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.219076

208.5

[M+Na]+

470.201018

208.0

[M-H]-

446.204524

213.2

[M+NH4]+

465.245623

214.1

[M+K]+

486.174958

208.4

[M+H-H2O]+

430.209060

198.1

[M+HCOO]-

492.210001

228.0

[M+CH3COO]-

506.225651

240.6

[M+Na-2H]-

468.186466

205.0

[M]+

447.21125142

209.6

[M]-

447.21234858

209.6

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

Roxifiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe