PubChemLite - Schembl8749568 (C14H19BrN2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)O)Br

InChI

InChI=1S/C14H19BrN2O8/c1-2-24-13(22)10(15)11(20)6-4-17(14(23)16-12(6)21)9-3-7(19)8(5-18)25-9/h4,7-11,18-20H,2-3,5H2,1H3,(H,16,21,23)/t7-,8+,9+,10?,11?/m0/s1

InChIKey

GKHMIWBLNBXPKF-BYRHWCKOSA-N

Compound name

ethyl 2-bromo-3-hydroxy-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoate

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]+	423.03975	181.6
[M+Na]+	445.02169	189.5
[M-H]-	421.02519	184.0
[M+NH4]+	440.06629	190.5
[M+K]+	460.99563	180.0
[M+H-H2O]+	405.02973	179.8
[M+HCOO]-	467.03067	191.1
[M+CH3COO]-	481.04632	211.4
[M+Na-2H]-	443.00714	179.2
[M]+	422.03192	200.4
[M]-	422.03302	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.03975

181.6

[M+Na]+

445.02169

189.5

[M-H]-

421.02519

184.0

[M+NH4]+

440.06629

190.5

[M+K]+

460.99563

180.0

[M+H-H2O]+

405.02973

179.8

[M+HCOO]-

467.03067

191.1

[M+CH3COO]-

481.04632

211.4

[M+Na-2H]-

443.00714

179.2

[M]+

422.03192

200.4

[M]-

422.03302

200.4

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

Schembl8749568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe