PubChemLite - Orotidylic acid (C10H13N2O11P)

Structural Information

Molecular Formula

SMILES

C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

InChI

InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

InChIKey

KYOBSHFOBAOFBF-XVFCMESISA-N

Compound name

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic 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]+	369.03298	170.6
[M+Na]+	391.01492	176.6
[M-H]-	367.01842	167.6
[M+NH4]+	386.05952	176.5
[M+K]+	406.98886	176.8
[M+H-H2O]+	351.02296	161.9
[M+HCOO]-	413.02390	186.1
[M+CH3COO]-	427.03955	202.0
[M+Na-2H]-	389.00037	168.9
[M]+	368.02515	171.5
[M]-	368.02625	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.03298

170.6

[M+Na]+

391.01492

176.6

[M-H]-

367.01842

167.6

[M+NH4]+

386.05952

176.5

[M+K]+

406.98886

176.8

[M+H-H2O]+

351.02296

161.9

[M+HCOO]-

413.02390

186.1

[M+CH3COO]-

427.03955

202.0

[M+Na-2H]-

389.00037

168.9

[M]+

368.02515

171.5

[M]-

368.02625

171.5

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

Orotidylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe