PubChemLite - Burixafor (C27H51N8O3P)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NCCCNCC2CCC(CC2)CNC3=NC(=CC(=N3)N4CCN(CC4)CCP(=O)(O)O)N

InChI

InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)

InChIKey

QLVSJMZJSABWRX-UHFFFAOYSA-N

Compound name

2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic 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]+	567.38948	234.7
[M+Na]+	589.37142	236.6
[M+NH4]+	584.41602	235.7
[M+K]+	605.34536	233.2
[M-H]-	565.37492	238.1
[M+Na-2H]-	587.35687	235.9
[M]+	566.38165	234.7
[M]-	566.38275	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.38948

234.7

[M+Na]+

589.37142

236.6

[M+NH4]+

584.41602

235.7

[M+K]+

605.34536

233.2

[M-H]-

565.37492

238.1

[M+Na-2H]-

587.35687

235.9

[M]+

566.38165

234.7

[M]-

566.38275

234.7

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

Burixafor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe