PubChemLite - 3'-ohch2-ara-5-carboxyvinyl-u (C13H16N2O8)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)CO)O)/C=C/C(=O)O

InChI

InChI=1S/C13H16N2O8/c16-4-7-8(5-17)23-12(10(7)20)15-3-6(1-2-9(18)19)11(21)14-13(15)22/h1-3,7-8,10,12,16-17,20H,4-5H2,(H,18,19)(H,14,21,22)/b2-1+/t7-,8-,10+,12-/m1/s1

InChIKey

YOJOKHXODXHCBB-JKIHDMHCSA-N

Compound name

(E)-3-[1-[(2R,3S,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid

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]+	329.09795	169.9
[M+Na]+	351.07989	177.4
[M-H]-	327.08339	169.0
[M+NH4]+	346.12449	178.3
[M+K]+	367.05383	174.1
[M+H-H2O]+	311.08793	163.0
[M+HCOO]-	373.08887	182.3
[M+CH3COO]-	387.10452	196.9
[M+Na-2H]-	349.06534	167.6
[M]+	328.09012	169.4
[M]-	328.09122	169.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.09795

169.9

[M+Na]+

351.07989

177.4

[M-H]-

327.08339

169.0

[M+NH4]+

346.12449

178.3

[M+K]+

367.05383

174.1

[M+H-H2O]+

311.08793

163.0

[M+HCOO]-

373.08887

182.3

[M+CH3COO]-

387.10452

196.9

[M+Na-2H]-

349.06534

167.6

[M]+

328.09012

169.4

[M]-

328.09122

169.4

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

3'-ohch2-ara-5-carboxyvinyl-u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe