PubChemLite - Benzo[b]-cyclosal-3'-oh-bvdump (C22H20BrN2O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP3(=O)OCC4=CC5=CC=CC=C5C=C4O3)O

InChI

InChI=1S/C22H20BrN2O8P/c23-6-5-15-10-25(22(28)24-21(15)27)20-9-17(26)19(32-20)12-31-34(29)30-11-16-7-13-3-1-2-4-14(13)8-18(16)33-34/h1-8,10,17,19-20,26H,9,11-12H2,(H,24,27,28)/b6-5+/t17-,19+,20+,34?/m0/s1

InChIKey

QTLLTPGCXSVDSR-DXKMSLFFSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(2-oxo-4H-benzo[g][1,3,2]benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

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]+	551.02138	224.9
[M+Na]+	573.00332	233.8
[M-H]-	549.00682	233.9
[M+NH4]+	568.04792	231.0
[M+K]+	588.97726	226.6
[M+H-H2O]+	533.01136	219.5
[M+HCOO]-	595.01230	237.2
[M+CH3COO]-	609.02795	233.0
[M+Na-2H]-	570.98877	223.1
[M]+	550.01355	245.2
[M]-	550.01465	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.02138

224.9

[M+Na]+

573.00332

233.8

[M-H]-

549.00682

233.9

[M+NH4]+

568.04792

231.0

[M+K]+

588.97726

226.6

[M+H-H2O]+

533.01136

219.5

[M+HCOO]-

595.01230

237.2

[M+CH3COO]-

609.02795

233.0

[M+Na-2H]-

570.98877

223.1

[M]+

550.01355

245.2

[M]-

550.01465

245.2

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

Benzo[b]-cyclosal-3'-oh-bvdump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe