CID 91825687

Oxetanocin a 4-phosphate(2-)

Structural Information

Molecular Formula
C10H14N5O6P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N
InChI
InChI=1S/C10H14N5O6P/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/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
InChIKey
YHDKOVKCJODYNM-OXOINMOOSA-N
Compound name
[(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.06818 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07546 174.1
[M+Na]+ 354.05740 179.6
[M-H]- 330.06090 172.3
[M+NH4]+ 349.10200 175.2
[M+K]+ 370.03134 181.9
[M+H-H2O]+ 314.06544 157.5
[M+HCOO]- 376.06638 191.7
[M+CH3COO]- 390.08203 206.1
[M+Na-2H]- 352.04285 175.1
[M]+ 331.06763 184.7
[M]- 331.06873 184.7
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.