PubChemLite - Chembl2368139 (C20H22BrN2O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22BrN2O8P/c1-11-5-12(2)18-14(6-11)9-28-32(27,31-18)29-10-16-15(24)7-17(30-16)23-8-13(3-4-21)19(25)22-20(23)26/h3-6,8,15-17,24H,7,9-10H2,1-2H3,(H,22,25,26)/b4-3+/t15-,16+,17+,32?/m0/s1

InChIKey

PCLMXTMCAYAYCT-NZYRREDPSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-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]+	529.03698	219.3
[M+Na]+	551.01892	229.3
[M-H]-	527.02242	228.1
[M+NH4]+	546.06352	226.2
[M+K]+	566.99286	221.6
[M+H-H2O]+	511.02696	214.8
[M+HCOO]-	573.02790	233.0
[M+CH3COO]-	587.04355	234.9
[M+Na-2H]-	549.00437	216.3
[M]+	528.02915	241.2
[M]-	528.03025	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.03698

219.3

[M+Na]+

551.01892

229.3

[M-H]-

527.02242

228.1

[M+NH4]+

546.06352

226.2

[M+K]+

566.99286

221.6

[M+H-H2O]+

511.02696

214.8

[M+HCOO]-

573.02790

233.0

[M+CH3COO]-

587.04355

234.9

[M+Na-2H]-

549.00437

216.3

[M]+

528.02915

241.2

[M]-

528.03025

241.2

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

Chembl2368139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe