CID 165429815

Chebi:194104

Structural Information

Molecular Formula
C14H17N6O8P
SMILES
[C-]#[N+]CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C14H17N6O8P/c1-16-3-2-8(21)28-29(24,25)26-4-7-10(22)11(23)14(27-7)20-6-19-9-12(15)17-5-18-13(9)20/h5-7,10-11,14,22-23H,2-4H2,(H,24,25)(H2,15,17,18)/t7-,10-,11-,14-/m1/s1
InChIKey
UQWKLDJYBSREQO-FRJWGUMJSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-isocyanopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.08453 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09181 187.5
[M+Na]+ 451.07375 193.9
[M+NH4]+ 446.11835 185.1
[M+K]+ 467.04769 196.8
[M-H]- 427.07725 178.5
[M+Na-2H]- 449.05920 183.3
[M]+ 428.08398 184.1
[M]- 428.08508 184.1
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.