CID 477293

(s)-2-{[4-(6-aminopurin-9-yl)-spiro[2.2]pent-1-ylmethoxy]-phenoxyphosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C21H25N6O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@]12C[C@@H]2N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C21H25N6O5P/c1-13(20(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-21(14)9-16(21)27-12-25-17-18(22)23-11-24-19(17)27/h3-7,11-14,16H,8-10H2,1-2H3,(H,26,29)(H2,22,23,24)/t13-,14-,16-,21-,33?/m0/s1
InChIKey
NWPCOGHPKICYAZ-GLYIJIOHSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-2-(6-aminopurin-9-yl)spiro[2.2]pentan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

472.1624 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16968 222.0
[M+Na]+ 495.15162 227.9
[M-H]- 471.15512 227.4
[M+NH4]+ 490.19622 219.1
[M+K]+ 511.12556 223.4
[M+H-H2O]+ 455.15966 213.7
[M+HCOO]- 517.16060 240.6
[M+CH3COO]- 531.17625 241.1
[M+Na-2H]- 493.13707 220.5
[M]+ 472.16185 229.8
[M]- 472.16295 229.8
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.