PubChemLite - Schembl8749586 (C14H19IN2O8)

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)I

InChI

InChI=1S/C14H19IN2O8/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

GBQVDSCPDHOTTB-BYRHWCKOSA-N

Compound name

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

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]+	471.02590	191.5
[M+Na]+	493.00784	190.0
[M-H]-	469.01134	184.8
[M+NH4]+	488.05244	194.4
[M+K]+	508.98178	194.6
[M+H-H2O]+	453.01588	180.5
[M+HCOO]-	515.01682	198.1
[M+CH3COO]-	529.03247	212.9
[M+Na-2H]-	490.99329	175.6
[M]+	470.01807	189.5
[M]-	470.01917	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.02590

191.5

[M+Na]+

493.00784

190.0

[M-H]-

469.01134

184.8

[M+NH4]+

488.05244

194.4

[M+K]+

508.98178

194.6

[M+H-H2O]+

453.01588

180.5

[M+HCOO]-

515.01682

198.1

[M+CH3COO]-

529.03247

212.9

[M+Na-2H]-

490.99329

175.6

[M]+

470.01807

189.5

[M]-

470.01917

189.5

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

Schembl8749586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe