PubChemLite - 2',3'-cyclic ump (C9H11N2O8P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O

InChI

InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1

InChIKey

HWDMHJDYMFRXOX-XVFCMESISA-N

Compound name

1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

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]+	307.03258	158.7
[M+Na]+	329.01452	168.1
[M-H]-	305.01802	161.7
[M+NH4]+	324.05912	171.7
[M+K]+	344.98846	169.1
[M+H-H2O]+	289.02256	152.0
[M+HCOO]-	351.02350	178.2
[M+CH3COO]-	365.03915	193.8
[M+Na-2H]-	326.99997	159.7
[M]+	306.02475	161.9
[M]-	306.02585	161.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.03258

158.7

[M+Na]+

329.01452

168.1

[M-H]-

305.01802

161.7

[M+NH4]+

324.05912

171.7

[M+K]+

344.98846

169.1

[M+H-H2O]+

289.02256

152.0

[M+HCOO]-

351.02350

178.2

[M+CH3COO]-

365.03915

193.8

[M+Na-2H]-

326.99997

159.7

[M]+

306.02475

161.9

[M]-

306.02585

161.9

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

2',3'-cyclic ump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe