PubChemLite - Chembl2368807 (C21H23BrN3O9P)

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)OC(=O)CN

InChI

InChI=1S/C21H23BrN3O9P/c1-12-3-2-4-14-10-30-35(29,34-19(12)14)31-11-16-15(33-18(26)8-23)7-17(32-16)25-9-13(5-6-22)20(27)24-21(25)28/h2-6,9,15-17H,7-8,10-11,23H2,1H3,(H,24,27,28)/b6-5+/t15-,16+,17+,35?/m0/s1

InChIKey

VWWLOLQSFBDSLT-MAJGBPMISA-N

Compound name

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] 2-aminoacetate

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]+	572.04278	226.0
[M+Na]+	594.02472	233.5
[M-H]-	570.02822	234.9
[M+NH4]+	589.06932	230.6
[M+K]+	609.99866	226.9
[M+H-H2O]+	554.03276	220.4
[M+HCOO]-	616.03370	240.3
[M+CH3COO]-	630.04935	245.1
[M+Na-2H]-	592.01017	222.9
[M]+	571.03495	247.7
[M]-	571.03605	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.04278

226.0

[M+Na]+

594.02472

233.5

[M-H]-

570.02822

234.9

[M+NH4]+

589.06932

230.6

[M+K]+

609.99866

226.9

[M+H-H2O]+

554.03276

220.4

[M+HCOO]-

616.03370

240.3

[M+CH3COO]-

630.04935

245.1

[M+Na-2H]-

592.01017

222.9

[M]+

571.03495

247.7

[M]-

571.03605

247.7

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

Chembl2368807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe