PubChemLite - 5-h-cyclosal-3'-o-ibutyryl-bvdump (C22H24BrN2O9P)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC=C3O2)N4C=C(C(=O)NC4=O)/C=C/Br

InChI

InChI=1S/C22H24BrN2O9P/c1-13(2)21(27)33-17-9-19(25-10-14(7-8-23)20(26)24-22(25)28)32-18(17)12-31-35(29)30-11-15-5-3-4-6-16(15)34-35/h3-8,10,13,17-19H,9,11-12H2,1-2H3,(H,24,26,28)/b8-7+/t17-,18+,19+,35?/m0/s1

InChIKey

FBKKNBYWJHQZGK-GENPMMFDSA-N

Compound name

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] 2-methylpropanoate

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]+	571.04758	225.8
[M+Na]+	593.02952	232.9
[M-H]-	569.03302	234.9
[M+NH4]+	588.07412	230.7
[M+K]+	609.00346	227.2
[M+H-H2O]+	553.03756	221.0
[M+HCOO]-	615.03850	238.7
[M+CH3COO]-	629.05415	242.3
[M+Na-2H]-	591.01497	222.1
[M]+	570.03975	248.5
[M]-	570.04085	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.04758

225.8

[M+Na]+

593.02952

232.9

[M-H]-

569.03302

234.9

[M+NH4]+

588.07412

230.7

[M+K]+

609.00346

227.2

[M+H-H2O]+

553.03756

221.0

[M+HCOO]-

615.03850

238.7

[M+CH3COO]-

629.05415

242.3

[M+Na-2H]-

591.01497

222.1

[M]+

570.03975

248.5

[M]-

570.04085

248.5

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

5-h-cyclosal-3'-o-ibutyryl-bvdump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe