CID 473140

Brl 47923 diphosphate

Structural Information

Molecular Formula
C8H14N5O11P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)OCCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
InChI
InChI=1S/C8H14N5O11P3/c9-7-6-8(11-3-10-7)13(4-12-6)22-2-1-21-5-25(14,15)23-27(19,20)24-26(16,17)18/h3-4H,1-2,5H2,(H,14,15)(H,19,20)(H2,9,10,11)(H2,16,17,18)
InChIKey
ITXHTTWDJAPYPQ-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)oxyethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.99026 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.99754 186.9
[M+Na]+ 471.97948 189.3
[M-H]- 447.98298 178.5
[M+NH4]+ 467.02408 189.7
[M+K]+ 487.95342 192.8
[M+H-H2O]+ 431.98752 172.5
[M+HCOO]- 493.98846 213.4
[M+CH3COO]- 508.00411 220.1
[M+Na-2H]- 469.96493 193.2
[M]+ 448.98971 192.1
[M]- 448.99081 192.1
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.