PubChemLite - 95648-79-6 (C16H18N3O10P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(13(8-20)27-14)29-30(25,26)28-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1

InChIKey

GARWHKNSBLVQGD-BFHYXJOUSA-N

Compound name

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate

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]+	444.08025	189.8
[M+Na]+	466.06219	193.8
[M-H]-	442.06569	194.0
[M+NH4]+	461.10679	193.4
[M+K]+	482.03613	189.2
[M+H-H2O]+	426.07023	183.1
[M+HCOO]-	488.07117	210.3
[M+CH3COO]-	502.08682	214.5
[M+Na-2H]-	464.04764	193.7
[M]+	443.07242	190.4
[M]-	443.07352	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.08025

189.8

[M+Na]+

466.06219

193.8

[M-H]-

442.06569

194.0

[M+NH4]+

461.10679

193.4

[M+K]+

482.03613

189.2

[M+H-H2O]+

426.07023

183.1

[M+HCOO]-

488.07117

210.3

[M+CH3COO]-

502.08682

214.5

[M+Na-2H]-

464.04764

193.7

[M]+

443.07242

190.4

[M]-

443.07352

190.4

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

95648-79-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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