CID 453360

1,7-dideaza ddatp

Structural Information

Molecular Formula
C12H18N3O11P3
SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C(C=CN=C32)N
InChI
InChI=1S/C12H18N3O11P3/c13-10-3-5-14-12-9(10)4-6-15(12)11-2-1-8(24-11)7-23-28(19,20)26-29(21,22)25-27(16,17)18/h3-6,8,11H,1-2,7H2,(H2,13,14)(H,19,20)(H,21,22)(H2,16,17,18)/t8-,11+/m0/s1
InChIKey
VETSIQFAWRIUKL-GZMMTYOYSA-N
Compound name
[[(2S,5R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.0154 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.02268 192.5
[M+Na]+ 496.00462 193.3
[M-H]- 472.00812 189.8
[M+NH4]+ 491.04922 197.2
[M+K]+ 511.97856 197.7
[M+H-H2O]+ 456.01266 179.7
[M+HCOO]- 518.01360 218.8
[M+CH3COO]- 532.02925 224.8
[M+Na-2H]- 493.99007 196.1
[M]+ 473.01485 195.0
[M]- 473.01595 195.0
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.