PubChemLite - Unii-bnl5err07r (C17H21N4O8P)

Structural Information

Molecular Formula

SMILES

C1CO[P@](=O)(O[C@@H]1C2=CC=NC=C2)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O

InChI

InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)/t11-,12+,14+,15-,16+,30-/m0/s1

InChIKey

HOAHIHGOMCBTFW-XCJSNOFESA-N

Compound name

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(2S,4S)-2-oxo-4-pyridin-4-yl-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

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]+	441.11698	199.6
[M+Na]+	463.09892	204.7
[M-H]-	439.10242	206.5
[M+NH4]+	458.14352	201.9
[M+K]+	479.07286	205.6
[M+H-H2O]+	423.10696	186.6
[M+HCOO]-	485.10790	215.7
[M+CH3COO]-	499.12355	225.4
[M+Na-2H]-	461.08437	196.7
[M]+	440.10915	199.1
[M]-	440.11025	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11698

199.6

[M+Na]+

463.09892

204.7

[M-H]-

439.10242

206.5

[M+NH4]+

458.14352

201.9

[M+K]+

479.07286

205.6

[M+H-H2O]+

423.10696

186.6

[M+HCOO]-

485.10790

215.7

[M+CH3COO]-

499.12355

225.4

[M+Na-2H]-

461.08437

196.7

[M]+

440.10915

199.1

[M]-

440.11025

199.1

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

Unii-bnl5err07r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe