PubChemLite - 5(e)-(3-nitrostyryl)-dump (C17H18N3O10P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-])COP(=O)(O)O)O

InChI

InChI=1S/C17H18N3O10P/c21-13-7-15(30-14(13)9-29-31(26,27)28)19-8-11(16(22)18-17(19)23)5-4-10-2-1-3-12(6-10)20(24)25/h1-6,8,13-15,21H,7,9H2,(H,18,22,23)(H2,26,27,28)/b5-4+/t13-,14+,15+/m0/s1

InChIKey

IOCFJZURCLIIAL-NMJJRHIFSA-N

Compound name

[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-2-(3-nitrophenyl)ethenyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen 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]+	456.08025	194.2
[M+Na]+	478.06219	197.5
[M-H]-	454.06569	196.9
[M+NH4]+	473.10679	196.5
[M+K]+	494.03613	191.4
[M+H-H2O]+	438.07023	187.5
[M+HCOO]-	500.07117	213.0
[M+CH3COO]-	514.08682	213.9
[M+Na-2H]-	476.04764	197.1
[M]+	455.07242	192.5
[M]-	455.07352	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.08025

194.2

[M+Na]+

478.06219

197.5

[M-H]-

454.06569

196.9

[M+NH4]+

473.10679

196.5

[M+K]+

494.03613

191.4

[M+H-H2O]+

438.07023

187.5

[M+HCOO]-

500.07117

213.0

[M+CH3COO]-

514.08682

213.9

[M+Na-2H]-

476.04764

197.1

[M]+

455.07242

192.5

[M]-

455.07352

192.5

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

5(e)-(3-nitrostyryl)-dump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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