PubChemLite - Chembl3544876 (C11H20N4O9P2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OCCN)N2C=CC(=NC2=O)N

InChI

InChI=1S/C11H20N4O9P2/c12-4-6-21-25(17,18)24-26(19,20)22-7-8-1-2-10(23-8)15-5-3-9(13)14-11(15)16/h3,5,8,10H,1-2,4,6-7,12H2,(H,17,18)(H,19,20)(H2,13,14,16)/t8-,10+/m0/s1

InChIKey

GBUOFJVOGQHJIM-WCBMZHEXSA-N

Compound name

[2-aminoethoxy(hydroxy)phosphoryl] [(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	415.07784	183.7
[M+Na]+	437.05978	186.1
[M-H]-	413.06328	182.5
[M+NH4]+	432.10438	189.2
[M+K]+	453.03372	188.2
[M+H-H2O]+	397.06782	170.7
[M+HCOO]-	459.06876	209.4
[M+CH3COO]-	473.08441	220.9
[M+Na-2H]-	435.04523	184.5
[M]+	414.07001	185.4
[M]-	414.07111	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.07784

183.7

[M+Na]+

437.05978

186.1

[M-H]-

413.06328

182.5

[M+NH4]+

432.10438

189.2

[M+K]+

453.03372

188.2

[M+H-H2O]+

397.06782

170.7

[M+HCOO]-

459.06876

209.4

[M+CH3COO]-

473.08441

220.9

[M+Na-2H]-

435.04523

184.5

[M]+

414.07001

185.4

[M]-

414.07111

185.4

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

Chembl3544876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe