CID 3012940

2'-o-methyladenosine-5'-triphosphate

Structural Information

Molecular Formula
C11H18N5O13P3
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C11H18N5O13P3/c1-25-8-7(17)5(2-26-31(21,22)29-32(23,24)28-30(18,19)20)27-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey
OARVGPYQJRLYFE-IOSLPCCCSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

220
Patents

521.0114 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.01868 200.0
[M+Na]+ 544.00062 205.1
[M-H]- 520.00412 194.6
[M+NH4]+ 539.04522 199.6
[M+K]+ 559.97456 200.9
[M+H-H2O]+ 504.00866 185.4
[M+HCOO]- 566.00960 202.2
[M+CH3COO]- 580.02525 234.0
[M+Na-2H]- 541.98607 192.3
[M]+ 521.01085 190.0
[M]- 521.01195 190.0
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.