PubChemLite - Schembl6714515 (C9H14BrN2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H14BrN2O14P3/c10-5-2-12(9(15)11-7(5)14)8-6(13)1-4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,4,6,8,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t4-,6+,8+/m0/s1

InChIKey

NZEYKTUKNOWNIJ-CVTKMRTPSA-N

Compound name

[[(2S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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]+	546.89144	199.0
[M+Na]+	568.87338	203.1
[M-H]-	544.87688	196.4
[M+NH4]+	563.91798	211.3
[M+K]+	584.84732	197.0
[M+H-H2O]+	528.88142	202.0
[M+HCOO]-	590.88236	234.9
[M+CH3COO]-	604.89801	226.1
[M+Na-2H]-	566.85883	200.4
[M]+	545.88361	186.7
[M]-	545.88471	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.89144

199.0

[M+Na]+

568.87338

203.1

[M-H]-

544.87688

196.4

[M+NH4]+

563.91798

211.3

[M+K]+

584.84732

197.0

[M+H-H2O]+

528.88142

202.0

[M+HCOO]-

590.88236

234.9

[M+CH3COO]-

604.89801

226.1

[M+Na-2H]-

566.85883

200.4

[M]+

545.88361

186.7

[M]-

545.88471

186.7

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

Schembl6714515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe