PubChemLite - Cmp-(2-aminoethyl)phosphonate (C11H20N4O10P2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O

InChI

InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

InChIKey

FBADRUOBFLBKJQ-PEBGCTIMSA-N

Compound name

2-aminoethyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic 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]+	431.07274	188.4
[M+Na]+	453.05468	190.9
[M-H]-	429.05818	185.2
[M+NH4]+	448.09928	192.2
[M+K]+	469.02862	192.7
[M+H-H2O]+	413.06272	176.1
[M+HCOO]-	475.06366	210.9
[M+CH3COO]-	489.07931	222.8
[M+Na-2H]-	451.04013	187.6
[M]+	430.06491	188.5
[M]-	430.06601	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.07274

188.4

[M+Na]+

453.05468

190.9

[M-H]-

429.05818

185.2

[M+NH4]+

448.09928

192.2

[M+K]+

469.02862

192.7

[M+H-H2O]+

413.06272

176.1

[M+HCOO]-

475.06366

210.9

[M+CH3COO]-

489.07931

222.8

[M+Na-2H]-

451.04013

187.6

[M]+

430.06491

188.5

[M]-

430.06601

188.5

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

Cmp-(2-aminoethyl)phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe