CID 3053686

Brn 1173548

Structural Information

Molecular Formula
C12H18N5O5P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNP3(=O)OCCCO3
InChI
InChI=1S/C12H18N5O5P/c1-15-10-9(11(18)16(2)12(15)19)17(8-13-10)5-4-14-23(20)21-6-3-7-22-23/h8H,3-7H2,1-2H3,(H,14,20)
InChIKey
HNSCHNRGPFECTN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.10455 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11183 175.2
[M+Na]+ 366.09377 185.5
[M-H]- 342.09727 178.6
[M+NH4]+ 361.13837 185.4
[M+K]+ 382.06771 184.8
[M+H-H2O]+ 326.10181 163.3
[M+HCOO]- 388.10275 197.6
[M+CH3COO]- 402.11840 212.1
[M+Na-2H]- 364.07922 177.3
[M]+ 343.10400 180.3
[M]- 343.10510 180.3
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.