CID 445093

Alpha-methylene adenosine monophosphate

Structural Information

Molecular Formula
C11H16N5O6P
SMILES
CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey
PXSSQXBLDTZHLF-IOSLPCCCSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

345.08383 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09111 175.3
[M+Na]+ 368.07305 183.1
[M-H]- 344.07655 174.8
[M+NH4]+ 363.11765 184.3
[M+K]+ 384.04699 182.1
[M+H-H2O]+ 328.08109 165.6
[M+HCOO]- 390.08203 194.3
[M+CH3COO]- 404.09768 206.3
[M+Na-2H]- 366.05850 174.6
[M]+ 345.08328 177.1
[M]- 345.08438 177.2
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