CID 513198

Chembl216784

Structural Information

Molecular Formula
C21H25N6O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C21H25N6O5P/c1-14(21(28)30-2)26-33(29,32-17-6-4-3-5-7-17)31-11-15-8-9-16(10-15)27-13-25-18-19(22)23-12-24-20(18)27/h3-9,12-16H,10-11H2,1-2H3,(H,26,29)(H2,22,23,24)/t14-,15-,16+,33?/m0/s1
InChIKey
JQCWHQXHFADPTJ-KEKSVMGWSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.1624 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16968 203.2
[M+Na]+ 495.15162 206.5
[M-H]- 471.15512 208.2
[M+NH4]+ 490.19622 208.7
[M+K]+ 511.12556 205.0
[M+H-H2O]+ 455.15966 189.9
[M+HCOO]- 517.16060 225.9
[M+CH3COO]- 531.17625 237.6
[M+Na-2H]- 493.13707 202.1
[M]+ 472.16185 206.8
[M]- 472.16295 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.