CID 5496363

Cf1673

Structural Information

Molecular Formula
C28H38N7O5P
SMILES
C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5
InChI
InChI=1S/C28H38N7O5P/c1-18(26(36)38-16-28(2,3)4)34-41(37,40-22-8-6-5-7-9-22)39-15-19-10-13-21(14-19)35-17-30-23-24(31-20-11-12-20)32-27(29)33-25(23)35/h5-10,13,17-21H,11-12,14-16H2,1-4H3,(H,34,37)(H3,29,31,32,33)/t18-,19+,21-,41?/m0/s1
InChIKey
DHNAZKULQOGZGF-PCHRINKFSA-N
Compound name
2,2-dimethylpropyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

583.2672 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.27448 231.4
[M+Na]+ 606.25642 233.5
[M-H]- 582.25992 238.9
[M+NH4]+ 601.30102 228.3
[M+K]+ 622.23036 229.2
[M+H-H2O]+ 566.26446 220.5
[M+HCOO]- 628.26540 251.3
[M+CH3COO]- 642.28105 261.9
[M+Na-2H]- 604.24187 229.8
[M]+ 583.26665 237.2
[M]- 583.26775 237.2
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

patents stripe