PubChemLite - Bvdu-dia (C15H17BrN2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)OC(=O)C

InChI

InChI=1S/C15H17BrN2O7/c1-8(19)23-7-12-11(24-9(2)20)5-13(25-12)18-6-10(3-4-16)14(21)17-15(18)22/h3-4,6,11-13H,5,7H2,1-2H3,(H,17,21,22)/b4-3+/t11-,12+,13+/m0/s1

InChIKey

XOXDXFVBRHEPDN-PZQWPYDESA-N

Compound name

[(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 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]+	417.02918	179.6
[M+Na]+	439.01112	190.1
[M-H]-	415.01462	185.9
[M+NH4]+	434.05572	191.2
[M+K]+	454.98506	180.3
[M+H-H2O]+	399.01916	177.8
[M+HCOO]-	461.02010	194.4
[M+CH3COO]-	475.03575	214.3
[M+Na-2H]-	436.99657	179.1
[M]+	416.02135	201.8
[M]-	416.02245	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.02918

179.6

[M+Na]+

439.01112

190.1

[M-H]-

415.01462

185.9

[M+NH4]+

434.05572

191.2

[M+K]+

454.98506

180.3

[M+H-H2O]+

399.01916

177.8

[M+HCOO]-

461.02010

194.4

[M+CH3COO]-

475.03575

214.3

[M+Na-2H]-

436.99657

179.1

[M]+

416.02135

201.8

[M]-

416.02245

201.8

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

Bvdu-dia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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