CID 171935745

4'-phospho-dehydrooxetanocin

Structural Information

Molecular Formula
C10H12N5O6P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)C=O)N
InChI
InChI=1S/C10H12N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h1,3-6,10H,2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
InChIKey
BHMGNJCNHIQNRC-OXOINMOOSA-N
Compound name
[(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-formyloxetan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.05252 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.059796 171.8
[M+Na]+ 352.041738 178.1
[M-H]- 328.045244 171.3
[M+NH4]+ 347.086343 173.6
[M+K]+ 368.015678 180.5
[M+H-H2O]+ 312.049780 155.1
[M+HCOO]- 374.050721 191.0
[M+CH3COO]- 388.066371 207.4
[M+Na-2H]- 350.027186 173.3
[M]+ 329.05197142 183.4
[M]- 329.05306858 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.