PubChemLite - Chembl1791448 (C14H21N6O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21N6O8P/c1-7-5-20(14(23)16-12(7)21)11-4-9(17-19-15)10(28-11)6-27-29(24,25)18-8(2)13(22)26-3/h5,8-11H,4,6H2,1-3H3,(H,16,21,23)(H2,18,24,25)/t8-,9-,10+,11+/m0/s1

InChIKey

ZBQDNWLFKWKJGX-UKKRHICBSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic 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]+	433.12312	188.6
[M+Na]+	455.10506	191.5
[M-H]-	431.10856	193.1
[M+NH4]+	450.14966	194.4
[M+K]+	471.07900	187.5
[M+H-H2O]+	415.11310	181.8
[M+HCOO]-	477.11404	215.2
[M+CH3COO]-	491.12969	226.4
[M+Na-2H]-	453.09051	193.7
[M]+	432.11529	188.8
[M]-	432.11639	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.12312

188.6

[M+Na]+

455.10506

191.5

[M-H]-

431.10856

193.1

[M+NH4]+

450.14966

194.4

[M+K]+

471.07900

187.5

[M+H-H2O]+

415.11310

181.8

[M+HCOO]-

477.11404

215.2

[M+CH3COO]-

491.12969

226.4

[M+Na-2H]-

453.09051

193.7

[M]+

432.11529

188.8

[M]-

432.11639

188.8

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

Chembl1791448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe