CID 454146

Oxetanocin a triphosphate

Structural Information

Molecular Formula
C10H16N5O12P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N
InChI
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
InChIKey
QPXUYEBFFPGHRP-OXOINMOOSA-N
Compound name
[[(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

491.00082 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.00810 204.4
[M+Na]+ 513.99004 208.9
[M-H]- 489.99354 197.9
[M+NH4]+ 509.03464 203.4
[M+K]+ 529.96398 201.4
[M+H-H2O]+ 473.99808 189.3
[M+HCOO]- 535.99902 206.1
[M+CH3COO]- 550.01467 230.6
[M+Na-2H]- 511.97549 199.1
[M]+ 491.00027 195.0
[M]- 491.00137 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

literature stripe

Patent stripe

No patent data available for this compound.