CID 447863

Pmeapp

Structural Information

Molecular Formula
C8H14N5O10P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
InChI
InChI=1S/C8H14N5O10P3/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-21-5-24(14,15)22-26(19,20)23-25(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
InChIKey
MELHEUHXJKQZNC-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

585
Patents

432.99536 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.00264 187.4
[M+Na]+ 455.98458 190.2
[M-H]- 431.98808 179.0
[M+NH4]+ 451.02918 191.0
[M+K]+ 471.95852 192.8
[M+H-H2O]+ 415.99262 173.1
[M+HCOO]- 477.99356 213.8
[M+CH3COO]- 492.00921 217.7
[M+Na-2H]- 453.97003 192.7
[M]+ 432.99481 191.3
[M]- 432.99591 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe