CID 16500

Adenosine-5'-monophosphate glucopyranosyl-monophosphate ester

Structural Information

Molecular Formula
C16H25N5O15P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N
InChI
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
InChIKey
WFPZSXYXPSUOPY-ROYWQJLOSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

150
References

5885
Patents

589.0822 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.08948 218.0
[M+Na]+ 612.07142 220.5
[M-H]- 588.07492 211.0
[M+NH4]+ 607.11602 217.0
[M+K]+ 628.04536 220.5
[M+H-H2O]+ 572.07946 205.6
[M+HCOO]- 634.08040 219.2
[M+CH3COO]- 648.09605 223.6
[M+Na-2H]- 610.05687 215.9
[M]+ 589.08165 210.4
[M]- 589.08275 210.4
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

patents stripe