CID 135524687

3-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]butyl-ethoxy-phosphinic acid

Structural Information

Molecular Formula
C12H20N5O5P
SMILES
CCOP(=O)(CCC(C)OCN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C12H20N5O5P/c1-3-22-23(19,20)5-4-8(2)21-7-17-6-14-9-10(17)15-12(13)16-11(9)18/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H3,13,15,16,18)
InChIKey
KBRVAHJXTLCUAA-UHFFFAOYSA-N
Compound name
3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]butyl-ethoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1202 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12748 178.8
[M+Na]+ 368.10942 186.3
[M-H]- 344.11292 174.8
[M+NH4]+ 363.15402 188.1
[M+K]+ 384.08336 183.8
[M+H-H2O]+ 328.11746 168.1
[M+HCOO]- 390.11840 199.8
[M+CH3COO]- 404.13405 209.1
[M+Na-2H]- 366.09487 179.8
[M]+ 345.11965 183.3
[M]- 345.12075 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.