PubChemLite - 117626-82-1 (C11H16N3O9P)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=N1)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O

InChI

InChI=1S/C11H16N3O9P/c12-11-13-1-4(10(19)14-11)9-8(18)7(17)5(23-9)2-22-24(20,21)3-6(15)16/h1,5,7-9,17-18H,2-3H2,(H,15,16)(H,20,21)(H3,12,13,14,19)/t5-,7-,8-,9+/m1/s1

InChIKey

ZOSCVGGQCLOVAV-YYNOVJQHSA-N

Compound name

2-[[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic 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]+	366.06968	176.2
[M+Na]+	388.05162	180.8
[M-H]-	364.05512	173.5
[M+NH4]+	383.09622	182.3
[M+K]+	404.02556	180.3
[M+H-H2O]+	348.05966	166.7
[M+HCOO]-	410.06060	192.8
[M+CH3COO]-	424.07625	206.1
[M+Na-2H]-	386.03707	173.8
[M]+	365.06185	174.8
[M]-	365.06295	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.06968

176.2

[M+Na]+

388.05162

180.8

[M-H]-

364.05512

173.5

[M+NH4]+

383.09622

182.3

[M+K]+

404.02556

180.3

[M+H-H2O]+

348.05966

166.7

[M+HCOO]-

410.06060

192.8

[M+CH3COO]-

424.07625

206.1

[M+Na-2H]-

386.03707

173.8

[M]+

365.06185

174.8

[M]-

365.06295

174.9

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

117626-82-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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