CID 135430808

Oxetanocin g triphosphate

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H16N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-4(1-16)5(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5-,9-/m1/s1
InChIKey
ZTQGKUZQXQHVIV-UDJQAZALSA-N
Compound name
[[(2S,3R,4R)-4-(2-amino-6-oxo-1H-purin-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

506.99576 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 204.8
[M+Na]+ 529.98498 208.9
[M-H]- 505.98848 198.4
[M+NH4]+ 525.02958 203.7
[M+K]+ 545.95892 201.7
[M+H-H2O]+ 489.99302 190.0
[M+HCOO]- 551.99396 206.3
[M+CH3COO]- 566.00961 232.4
[M+Na-2H]- 527.97043 199.8
[M]+ 506.99521 194.8
[M]- 506.99631 194.8
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.