PubChemLite - Brivudine monophosphate (C11H14BrN2O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP(=O)(O)O)O

InChI

InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1

InChIKey

LKWCVKAHHUJPQO-PIXDULNESA-N

Compound name

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	412.97438	184.6
[M+Na]+	434.95632	194.1
[M-H]-	410.95982	186.1
[M+NH4]+	430.00092	194.4
[M+K]+	450.93026	183.6
[M+H-H2O]+	394.96436	181.0
[M+HCOO]-	456.96530	200.7
[M+CH3COO]-	470.98095	206.4
[M+Na-2H]-	432.94177	184.1
[M]+	411.96655	203.3
[M]-	411.96765	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.97438

184.6

[M+Na]+

434.95632

194.1

[M-H]-

410.95982

186.1

[M+NH4]+

430.00092

194.4

[M+K]+

450.93026

183.6

[M+H-H2O]+

394.96436

181.0

[M+HCOO]-

456.96530

200.7

[M+CH3COO]-

470.98095

206.4

[M+Na-2H]-

432.94177

184.1

[M]+

411.96655

203.3

[M]-

411.96765

203.3

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

Brivudine monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe