CID 135857555

Chebi:141572

Structural Information

Molecular Formula
C12H18N5O15P3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)NC(C=O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C12H18N5O15P3/c18-2-7(20)14-12-15-10-9(11(21)16-12)13-4-17(10)8-1-5(19)6(30-8)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-8,19-20H,1,3H2,(H,25,26)(H,27,28)(H2,22,23,24)(H2,14,15,16,21)/t5-,6+,7?,8+/m0/s1
InChIKey
FGMFNGUEAPXMHP-CZLDRYSHSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[2-[(1-hydroxy-2-oxoethyl)amino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.0012 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.00848 201.6
[M+Na]+ 587.99042 205.3
[M-H]- 563.99392 196.9
[M+NH4]+ 583.03502 201.0
[M+K]+ 603.96436 201.9
[M+H-H2O]+ 547.99846 186.7
[M+HCOO]- 609.99940 203.6
[M+CH3COO]- 624.01505 238.7
[M+Na-2H]- 585.97587 195.0
[M]+ 565.00065 191.7
[M]- 565.00175 191.7
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.