PubChemLite - 3-me-cyclosal-bvdump (C19H20BrN2O8P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)O

InChI

InChI=1S/C19H20BrN2O8P/c1-11-3-2-4-13-9-27-31(26,30-17(11)13)28-10-15-14(23)7-16(29-15)22-8-12(5-6-20)18(24)21-19(22)25/h2-6,8,14-16,23H,7,9-10H2,1H3,(H,21,24,25)/b6-5+/t14-,15+,16+,31?/m0/s1

InChIKey

NHJYARJSYQQDFV-ZRCZOWOTSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-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]+	515.02138	214.6
[M+Na]+	537.00332	224.2
[M-H]-	513.00682	223.2
[M+NH4]+	532.04792	221.8
[M+K]+	552.97726	216.7
[M+H-H2O]+	497.01136	210.1
[M+HCOO]-	559.01230	228.7
[M+CH3COO]-	573.02795	230.9
[M+Na-2H]-	534.98877	212.6
[M]+	514.01355	235.8
[M]-	514.01465	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.02138

214.6

[M+Na]+

537.00332

224.2

[M-H]-

513.00682

223.2

[M+NH4]+

532.04792

221.8

[M+K]+

552.97726

216.7

[M+H-H2O]+

497.01136

210.1

[M+HCOO]-

559.01230

228.7

[M+CH3COO]-

573.02795

230.9

[M+Na-2H]-

534.98877

212.6

[M]+

514.01355

235.8

[M]-

514.01465

235.8

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

3-me-cyclosal-bvdump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe