CID 446724

Ampcpr

Structural Information

Molecular Formula
C16H25N5O13P2
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)O)N
InChI
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1
InChIKey
ZPZRETFSCSWNDT-DBXCYWGHSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

557.0924 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.09968 213.7
[M+Na]+ 580.08162 217.4
[M-H]- 556.08512 207.8
[M+NH4]+ 575.12622 213.4
[M+K]+ 596.05556 220.4
[M+H-H2O]+ 540.08966 200.8
[M+HCOO]- 602.09060 215.6
[M+CH3COO]- 616.10625 220.0
[M+Na-2H]- 578.06707 207.4
[M]+ 557.09185 206.8
[M]- 557.09295 206.8
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

patents stripe