PubChemLite - [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[hydroxy(3-pyridyl)methyl]phosphinic acid (C16H19N6O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H19N6O7P/c1-9-7-22(16(25)19-14(9)23)13-5-11(20-21-17)12(29-13)8-28-30(26,27)15(24)10-3-2-4-18-6-10/h2-4,6-7,11-13,15,24H,5,8H2,1H3,(H,26,27)(H,19,23,25)/t11-,12+,13+,15?/m0/s1

InChIKey

HJJYQNJAGOBLEB-IRYOAWFSSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[hydroxy(pyridin-3-yl)methyl]phosphinic 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]+	439.11258	192.4
[M+Na]+	461.09452	195.8
[M-H]-	437.09802	197.6
[M+NH4]+	456.13912	195.7
[M+K]+	477.06846	189.4
[M+H-H2O]+	421.10256	184.1
[M+HCOO]-	483.10350	216.2
[M+CH3COO]-	497.11915	222.3
[M+Na-2H]-	459.07997	197.8
[M]+	438.10475	189.9
[M]-	438.10585	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.11258

192.4

[M+Na]+

461.09452

195.8

[M-H]-

437.09802

197.6

[M+NH4]+

456.13912

195.7

[M+K]+

477.06846

189.4

[M+H-H2O]+

421.10256

184.1

[M+HCOO]-

483.10350

216.2

[M+CH3COO]-

497.11915

222.3

[M+Na-2H]-

459.07997

197.8

[M]+

438.10475

189.9

[M]-

438.10585

189.9

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

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[hydroxy(3-pyridyl)methyl]phosphinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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