CID 5270767

Lb 80373

Structural Information

Molecular Formula

C₁₂H₁₈N₅O₅P

SMILES

CCOC1=NC(=NC2=C1N=CN2CC3(CC3)OCP(=O)(O)O)N

InChI

InChI=1S/C12H18N5O5P/c1-2-21-10-8-9(15-11(13)16-10)17(6-14-8)5-12(3-4-12)22-7-23(18,19)20/h6H,2-5,7H2,1H3,(H2,13,15,16)(H2,18,19,20)

InChIKey

CSRBGMZKFZHFQX-UHFFFAOYSA-N

Compound name

[1-[(2-amino-6-ethoxypurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 343.10455 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

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]+	344.11183	185.6
[M+Na]+	366.09377	195.8
[M-H]-	342.09727	185.4
[M+NH4]+	361.13837	192.4
[M+K]+	382.06771	191.0
[M+H-H2O]+	326.10181	176.3
[M+HCOO]-	388.10275	207.0
[M+CH3COO]-	402.11840	209.3
[M+Na-2H]-	364.07922	188.4
[M]+	343.10400	192.8
[M]-	343.10510	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe