PubChemLite - 5-h-cyclosal-3'-o-acetyl-bvdump (C20H20BrN2O9P)

Structural Information

Molecular Formula

SMILES

CC(=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/C20H20BrN2O9P/c1-12(24)30-16-8-18(23-9-13(6-7-21)19(25)22-20(23)26)31-17(16)11-29-33(27)28-10-14-4-2-3-5-15(14)32-33/h2-7,9,16-18H,8,10-11H2,1H3,(H,22,25,26)/b7-6+/t16-,17+,18+,33?/m0/s1

InChIKey

PRHKUJMNNZZOIW-LCCPYDFQSA-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] acetate

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]+	543.01628	217.0
[M+Na]+	564.99822	225.4
[M-H]-	541.00172	226.4
[M+NH4]+	560.04282	223.2
[M+K]+	580.97216	219.4
[M+H-H2O]+	525.00626	212.3
[M+HCOO]-	587.00720	231.6
[M+CH3COO]-	601.02285	236.1
[M+Na-2H]-	562.98367	215.2
[M]+	542.00845	239.7
[M]-	542.00955	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.01628

217.0

[M+Na]+

564.99822

225.4

[M-H]-

541.00172

226.4

[M+NH4]+

560.04282

223.2

[M+K]+

580.97216

219.4

[M+H-H2O]+

525.00626

212.3

[M+HCOO]-

587.00720

231.6

[M+CH3COO]-

601.02285

236.1

[M+Na-2H]-

562.98367

215.2

[M]+

542.00845

239.7

[M]-

542.00955

239.7

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-acetyl-bvdump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe