CID 25245734

Aspartyl-phosphonate-adenosine

Structural Information

Molecular Formula
C15H21N6O9P
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CC(=O)[C@H](CC(=O)O)N)O)O)O)N
InChI
InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/t6-,8+,11+,12+,15+/m0/s1
InChIKey
KMYVNAQFBILXBR-WXGITVOHSA-N
Compound name
(3S)-3-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.11075 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11803 196.7
[M+Na]+ 483.09997 198.4
[M+NH4]+ 478.14457 194.3
[M+K]+ 499.07391 207.4
[M-H]- 459.10347 192.1
[M+Na-2H]- 481.08542 192.1
[M]+ 460.11020 194.2
[M]- 460.11130 194.2
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

No patent data available for this compound.