PubChemLite - Fostroxacitabine bralpamide (C22H30BrN4O8P)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1OC[C@H](O1)N2C=CC(=NC2=O)N)OC3=CC=C(C=C3)Br

InChI

InChI=1S/C22H30BrN4O8P/c1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29/h6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29)/t14-,15-,19-,20-,36?/m0/s1

InChIKey

JBYKMODFCUCTGY-LORHTMQKSA-N

Compound name

[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]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]+	589.10573	233.2
[M+Na]+	611.08767	236.3
[M-H]-	587.09117	241.3
[M+NH4]+	606.13227	235.3
[M+K]+	627.06161	230.2
[M+H-H2O]+	571.09571	225.7
[M+HCOO]-	633.09665	249.9
[M+CH3COO]-	647.11230	252.8
[M+Na-2H]-	609.07312	229.4
[M]+	588.09790	255.9
[M]-	588.09900	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.10573

233.2

[M+Na]+

611.08767

236.3

[M-H]-

587.09117

241.3

[M+NH4]+

606.13227

235.3

[M+K]+

627.06161

230.2

[M+H-H2O]+

571.09571

225.7

[M+HCOO]-

633.09665

249.9

[M+CH3COO]-

647.11230

252.8

[M+Na-2H]-

609.07312

229.4

[M]+

588.09790

255.9

[M]-

588.09900

255.9

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

Fostroxacitabine bralpamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe